2682-20-4 structure, C4H5NOS

Methylisothiazolinone

CAS No.

2682-20-4

Formula:

C4H5NOS

Basic Info

Methylisothiazolinone, MIT, or MI, (sometimes erroneously called methylisothiazoline), is a powerful synthetic biocide and preservative within the group of isothiazolinones, which is used in numerous personal care products and a wide range of industrial applications.
It is a cytotoxin that may affect different types of cells. Its use for a wide range of personal products for humans, such as cosmetics, lotions, moisturizers, sanitary wipes, shampoos, and sunscreens, more than doubled during the first decade of the twenty-first century and is proving to be a concern because of sensitization and allergic reactions as well as cell and nerve damage.
Industrial manufacturing and distribution of the biocide has resulted in more severe health hazards to the humans involved in the handling of large concentrated quantities of the biocide.
Industrial applications also are quite wide ranging, from preservative and sanitizing uses to antimicrobial agents, energy production, metalworking fluids, mining, paint manufacturing, and paper manufacturing, many of which increase potential exposure to it by humans as well as organisms, both terrestrial and marine. Industrial applications in marine environments are proving to be toxic to marine life, for instance, when the effect of its now almost-universal use in boat hull paint was examined.

Formula
C4H5NOS
Molecular Weight
115.154
Exact Mass
115.009
LogP
0.4468
PSA
50.24
Synonyms

2-methyl-2H-isothiazol-3-one

2-Methyl-4-Isothiazolin-3-one

METHYLISOTHIAZOLIN

2-Methyl-3(2H)-isothiazolone

2-METHYLISOTHIAZOLINONE

METHYLISOTHIAZOLINE

2-methylisothiazolone

2-methylisothiazolin-3-one

METHYLISOTHIAZDINONE

Skycide 100

METHYLISOTHIAZOLONE

KATHONCG

methylisothiazolin-3-one

N-methyl-isothiazole-HCl

2-Methylisothiazol-3(2H)-one

Isothiazolone,2-methyl

MIT

2-Methyl-4-isothiazoline-3-one

2-methyl-3-isothiazolone

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Properties

Appearance & Physical State
White to yellow powder
Density
1.25 (14% aq.)
Boiling Point
182.8ºC at 760 mmHg
Melting Point
254-256ºC
Flash Point
64.3ºC
Vapor Pressure
<0.1 mm Hg ( 25 °C)

Safety Info

RTECS
FE1250000
Safety Statements
S24-S26-S36/37/39-S60-S61
WGK Germany
2
Risk Statements
R20/21/22; R34; R43; R50
HS Code
2934100090
RIDADR
UN 3077 9/PG 3
Hazard Class
8
Packing Group
III
Caution Statement
P261; P273; P280; P305 + P351 + P338; P310
Hazard Codes

MSDS

SDS 1.0
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SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 13, 2017

Revision Date: Aug 13, 2017

1.Identification

1.1 GHS Product identifier

Product name methylisothiazolinone

1.2 Other means of identification

Product number -
Other names methylisothiazolin-3-one

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Preservatives and Antioxidants
Uses advised against no data available

1.4 Supplier's details

Company MOLBASE (Shanghai) Biotechnology Co., Ltd.
Address Floor 4 & 5, Building 12, No. 1001 North Qinzhou Road,
Xuhui District, Shanghai, China
Telephone +86(21)64956998
Fax +86(21)54365166

1.5 Emergency phone number

Emergency phone number +86-400-6021-666
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Skin corrosion, Category 1B

Skin sensitization, Category 1

Serious eye damage, Category 1

Specific target organ toxicity – single exposure, Category 3

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301+H311 Toxic if swallowed or in contact with skin

H314 Causes severe skin burns and eye damage

H317 May cause an allergic skin reaction

H318 Causes serious eye damage

H335 May cause respiratory irritation

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P271 Use only outdoors or in a well-ventilated area.

P273 Avoid release to the environment.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/…

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/…if you feel unwell.

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P310 Immediately call a POISON CENTER/doctor/…

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P391 Collect spillage.

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

3.Composition/information on ingredients

3.1 Substances

Chemical name Common names and synonyms CAS number EC number Concentration
methylisothiazolinone methylisothiazolinone 2682-20-4 none 100%

4.First-aid measures

4.1 Description of necessary first-aid measures

General advice

Consult a physician. Show this safety data sheet to the doctor in attendance.

If inhaled

If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.

In case of skin contact

Wash off with soap and plenty of water. Consult a physician.

In case of eye contact

Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.

If swallowed

Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.

4.2 Most important symptoms/effects, acute and delayed

no data available

4.3 Indication of immediate medical attention and special treatment needed, if necessary

/SRP:/ Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand valve resuscitator, bag-valve-mask device, or pocket mask, as trained. Perform CPR if necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on the left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain medical attention. /Poisons A and B/

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Suitable extinguishing media: Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide. Special protective equipment for firefighters: Wear self contained breathing apparatus for fire fighting if necessary.

5.2 Specific hazards arising from the chemical

no data available

5.3 Special protective actions for fire-fighters

Wear self-contained breathing apparatus for firefighting if necessary.

6.Accidental release measures

6.1 Personal precautions, protective equipment and emergency procedures

Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8.

6.2 Environmental precautions

Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided.

6.3 Methods and materials for containment and cleaning up

Accidental Release Measures. Personal precautions: Wear respiratory protection. Avoid breathing vapors, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Environmental precautions: Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided. Methods and materials for containment and cleaning up: Soak up with inert absorbent material and dispose of as hazardous waste. Keep in suitable, closed containers for disposal.

7.Handling and storage

7.1 Precautions for safe handling

Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2.

7.2 Conditions for safe storage, including any incompatibilities

Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage.

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

no data available

Biological limit values

no data available

8.2 Appropriate engineering controls

Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.

8.3 Individual protection measures, such as personal protective equipment (PPE)

Eye/face protection

Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

Skin protection

Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it.

Respiratory protection

Wear dust mask when handling large quantities.

Thermal hazards

no data available

9.Physical and chemical properties

Physical state White to yellow powder
Colour Colorless prisms
Odour no data available
Melting point/ freezing point 254-256ºC
Boiling point or initial boiling point and boiling range 182.8ºC at 760 mmHg
Flammability no data available
Lower and upper explosion limit / flammability limit no data available
Flash point 64.3ºC
Auto-ignition temperature no data available
Decomposition temperature no data available
pH no data available
Kinematic viscosity no data available
Solubility In water, 5.367X10+5 mg/L at 25°C (est)
Partition coefficient n-octanol/water (log value) log Kow = -0.83 (est)
Vapour pressure <0.1 mm Hg ( 25 °C)
Density and/or relative density 1.25 (14% aq.)
Relative vapour density no data available
Particle characteristics no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

Stable under recommended storage conditions.

10.3 Possibility of hazardous reactions

no data available

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

Materials to avoid: Strong oxidizing agents, Amines, Mercaptans, Reducing agents.

10.6 Hazardous decomposition products

When heated to decomposition it emits toxic vapors of SOx.

11.Toxicological information

Acute toxicity

  • Oral: LD50 Rats(female) oral 183 mg/kg bw /RH-573 Technical/
  • Inhalation: no data available
  • Dermal: no data available

Skin corrosion/irritation

no data available

Serious eye damage/irritation

no data available

Respiratory or skin sensitization

no data available

Germ cell mutagenicity

no data available

Carcinogenicity

no data available

Reproductive toxicity

no data available

STOT-single exposure

no data available

STOT-repeated exposure

no data available

Aspiration hazard

no data available

12.Ecological information

12.1 Toxicity

  • Toxicity to fish: LC50; Species: Lepomis macrochirus (Bluegill) weight 0.58 g; Conditions: freshwater, flow through; Concentration: 300 ug/L for 96 hr (95% confidence interval: 240-320 ug/L) /14.17% purity
  • Toxicity to daphnia and other aquatic invertebrates: EC50; Species: Daphnia magna (Water Flea) age <24 hr; Conditions: freshwater, flow through; Concentration: 180 ug/L for 48 hr (95% confidence interval: 140-190 ug/L); Effect: intoxication, immobilization /14.17% purity
  • Toxicity to algae: no data available
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

AEROBIC: Utilizing a CO2 evolution test with a freshly prepared activated sludge inoculum, methylisothiazolinone reached 54.1, 55.8 and 47.6% CO2 evolution, at initial concentrations of 0.3, 0.03 and 0.01 ppm, respectively, over a 28 day incubation period; the results classified the compound as inherently biodegradable and demonstrated a dependence on concentration. Microcosm studies in aerobic water found degradation of methylisothiazolinone to be primarily due to biodegradation based on tests using sterile controls. The half-life of methylisothiazolinone in an aerobic microcosm using river water and sediment was 9 days(1).

12.3 Bioaccumulative potential

A BCF of 3 was reported in bluegill sunfish (Lepomis macrochirus) for methylisothiazolinone(1). According to a classification scheme(2), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).

12.4 Mobility in soil

Using a structure estimation method based on molecular connectivity indices(1), the Koc of methylisothiazolinone can be estimated to be 12(SRC). According to a classification scheme(2), this estimated Koc value suggests that methylisothiazolinone is expected to have very high mobility in soil.

12.5 Other adverse effects

no data available

13.Disposal considerations

13.1 Disposal methods

Product

The material can be disposed of by removal to a licensed chemical destruction plant or by controlled incineration with flue gas scrubbing. Do not contaminate water, foodstuffs, feed or seed by storage or disposal. Do not discharge to sewer systems.

Contaminated packaging

Containers can be triply rinsed (or equivalent) and offered for recycling or reconditioning. Alternatively, the packaging can be punctured to make it unusable for other purposes and then be disposed of in a sanitary landfill. Controlled incineration with flue gas scrubbing is possible for combustible packaging materials.

14.Transport information

14.1 UN Number

ADR/RID: UN3261 IMDG: UN3261 IATA: UN3261

14.2 UN Proper Shipping Name

ADR/RID: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
IMDG: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
IATA: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.

14.3 Transport hazard class(es)

ADR/RID: 9 IMDG: 9 IATA: 9

14.4 Packing group, if applicable

ADR/RID: III IMDG: III IATA: III

14.5 Environmental hazards

ADR/RID: yes IMDG: yes IATA: yes

14.6 Special precautions for user

no data available

14.7 Transport in bulk according to Annex II of MARPOL 73/78 and the IBC Code

no data available

15.Regulatory information

15.1 Safety, health and environmental regulations specific for the product in question

Chemical name Common names and synonyms CAS number EC number
methylisothiazolinone methylisothiazolinone 2682-20-4 none
European Inventory of Existing Commercial Chemical Substances (EINECS) Listed.
EC Inventory Listed.
United States Toxic Substances Control Act (TSCA) Inventory Listed.
China Catalog of Hazardous chemicals 2015 Not Listed.
New Zealand Inventory of Chemicals (NZIoC) Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS) Listed.
Vietnam National Chemical Inventory Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Listed.

16.Other information

Information on revision

Creation Date Aug 13, 2017
Revision Date Aug 13, 2017

Abbreviations and acronyms

  • CAS: Chemical Abstracts Service
  • ADR: European Agreement concerning the International Carriage of Dangerous Goods by Road
  • RID: Regulation concerning the International Carriage of Dangerous Goods by Rail
  • IMDG: International Maritime Dangerous Goods
  • IATA: International Air Transportation Association
  • TWA: Time Weighted Average
  • STEL: Short term exposure limit
  • LC50: Lethal Concentration 50%
  • LD50: Lethal Dose 50%
  • EC50: Effective Concentration 50%

References

  • IPCS - The International Chemical Safety Cards (ICSC), website: http://www.ilo.org/dyn/icsc/showcard.home
  • HSDB - Hazardous Substances Data Bank, website: https://toxnet.nlm.nih.gov/newtoxnet/hsdb.htm
  • IARC - International Agency for Research on Cancer, website: http://www.iarc.fr/
  • eChemPortal - The Global Portal to Information on Chemical Substances by OECD, website: http://www.echemportal.org/echemportal/index?pageID=0&request_locale=en
  • CAMEO Chemicals, website: http://cameochemicals.noaa.gov/search/simple
  • ChemIDplus, website: http://chem.sis.nlm.nih.gov/chemidplus/chemidlite.jsp
  • ERG - Emergency Response Guidebook by U.S. Department of Transportation, website: http://www.phmsa.dot.gov/hazmat/library/erg
  • Germany GESTIS-database on hazard substance, website: http://www.dguv.de/ifa/gestis/gestis-stoffdatenbank/index-2.jsp
  • ECHA - European Chemicals Agency, website: https://echa.europa.eu/

Disclaimer: The above information is believed to be correct but does not purport to be all inclusive and shall be used only as a guide. The information in this document is based on the present state of our knowledge and is applicable to the product with regard to appropriate safety precautions. It does not represent any guarantee of the properties of the product. We as supplier shall not be held liable for any damage resulting from handling or from contact with the above product.
MSDS
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  Material Safety Data Sheet

Section 1. Identification of the substance
    Product Name:      2-Methyl-4-isothiazolin-3-one, 50% aqueous solution    
    Synonyms:

Section 2. Hazards identification
    Harmful by inhalation, in contact with skin, and if swallowed.
    H302:        Harmful if swallowed    
    H314:        Causes severe skin burns and eye damage    
    H317:        May cause an allergic skin reaction    
    Toxic if inhaled
    H331:
    H335:        May cause respiratory irritation    
    H400:        Very toxic to aquatic life    
    P261:        Avoid breathing dust/fume/gas/mist/vapours/spray    
    P273:        Avoid release to the environment    
    P280:        Wear protective gloves/protective clothing/eye protection/face protection    
    P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
    and easy to do – continue rinsing
    P310:        Immediately call a POISON CENTER or doctor/physician    

Section 3. Composition/information on ingredients.
    Ingredient name:        2-Methyl-4-isothiazolin-3-one, 50% aqueous solution    
    CAS number:        2682-20-4    

Section 4. First aid measures
    Skin contact:        Immediately wash skin with copious amounts of water for at least 15 minutes while removing    
    contaminated clothing and shoes. If irritation persists, seek medical attention.
    Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
    Eye contact:
    flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
    attention.
    Inhalation:        Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.    
    Ingestion:        Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.    

Section 5. Fire fighting measures
    In the event of a fire involving this material, alone or in combination with other materials, use dry
    powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
    should be worn.

Section 6. Accidental release measures
    Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
    standards.
    Respiratory precaution:        Wear approved mask/respirator    
    Hand precaution:        Wear suitable gloves/gauntlets    
    Skin protection:        Wear suitable protective clothing    
    Eye protection:        Wear suitable eye protection    
    Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
    for disposal. See section 12.
    Environmental precautions: Do not allow material to enter drains or water courses.

Section 7. Handling and storage
    Handling:        This product should be handled only by, or under the close supervision of, those properly qualified    
    in the handling and use of potentially hazardous chemicals, who should take into account the fire,
    health and chemical hazard data given on this sheet.
    Storage:        Store in closed vessels.    

Section 8. Exposure Controls / Personal protection
    Engineering Controls: Use only in a chemical fume hood.
    Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
    General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

Section 9. Physical and chemical properties
    Appearance:        Not specified    
    No data
    Boiling point:
    Melting point:        No data    
    Flash point:        No data    
    Density:        No data    
    Molecular formula: C4H5NOS
    Molecular weight: 115.2

Section 10. Stability and reactivity
    Conditions to avoid: Heat, flames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, sulfur oxides.

Section 11. Toxicological information
    No data.

Section 12. Ecological information
    No data.

Section 13. Disposal consideration
    Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
    disposal authority, in accordance with national and regional regulations.

Section 14. Transportation information
    Non-harzardous for air and ground transportation.

Section 15. Regulatory information
    No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
    302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
    Title III, Section 313.


SECTION 16 - ADDITIONAL INFORMATION
N/A

Spectrum

NMR Spectrum 1H NMR : Predict
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Analysis Methods

Normal alkane RI, non-polar column, custom temperature program
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Column Shape
Capillary
Active Phase(℃)
HP-5 MS
Retention index
1431.
Temperature Control
Method
custom temperature program
Comments
30. m/0.25 mm/0.25 μm; Program: 40 0C (3 min) <sup> </sup>2 0C/min -&gt; 150 0C <sup> </sup>20 0C/min -&gt; 220 0C (5 min)
Reference
Pyun, M.-S.Shin, S.Antifungal effects of the volatile oils from Allium plants against Trichophyton species and synergism of the oils with ketoconazolePhytomedicine2006, 13, 6, 394-400.

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