21564-17-0 structure, C9H6N2S3

benthiazole

CAS No.

21564-17-0

Formula:

C9H6N2S3

Basic Info

Antimicrobial agent used as a substitute for chlorophenols in industrial applications.

Formula
C9H6N2S3
Molecular Weight
238.352
Exact Mass
237.969
LogP
3.56018
PSA
115.52
Synonyms

BUSAN 72A

Tolcide 2230

(1,3-benzothiazol-2-ylsulfanyl)methyl thiocyanate

(2-benzothiazolylthio)methyl thiocyanate

1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate

Busan 15

2-(thiocyanatomethylthio)benzothiazole

2-((Thiocyanatomethyl)thio)benzo[d]thiazole

2-(thiocyanomethylthio)benzothiazole

Delsan 30

Ichiban

2-thiocyanatomethylsulfanyl-benzothiazole

Sancelant TMB

Busan 71

TCMTB

thiocyanatomethylthiobenzothiazole

(1,3-benzothiazol-2-ylthio)methyl thiocyanate

2-(thiocyanatomethylthio)-1,3-benzothiazole

Benthiazole

Alentisan

Superdavloxan

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Properties

Appearance & Physical State
Yellow Liquid
Density
1.47 g/cm3
Boiling Point
405.6ºC at 760 mmHg
Flash Point
199.1ºC
Refractive Index
1.743
Storage Condition
0-6ºC
Vapor Pressure
8.65E-07mmHg at 25°C

Safety Info

RTECS
XK8150900
Safety Statements
28-36/37-38-45-60-61-36-26
Risk Statements
R22

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 16, 2017

Revision Date: Aug 16, 2017

1.Identification

1.1 GHS Product identifier

Product name benthiazole

1.2 Other means of identification

Product number -
Other names BUSAN 72A

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
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 4

Skin irritation, Category 2

Eye irritation, Category 2

Skin sensitization, Category 1

Acute toxicity - Inhalation, Category 2

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

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H317 May cause an allergic skin reaction

H330 Fatal if inhaled

H410 Very toxic to aquatic life with long lasting effects

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.

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

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

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

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

P284 [In case of inadequate ventilation] wear respiratory protection.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell.

P330 Rinse mouth.

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

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

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

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

P337+P313 If eye irritation persists: Get medical advice/attention.

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

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

P310 Immediately call a POISON CENTER/doctor/…

P320 Specific treatment is urgent (see ... on this label).

P391 Collect spillage.

Storage

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
benthiazole benthiazole 21564-17-0 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

Fresh air, rest.

In case of skin contact

Rinse and then wash skin with water and soap.

In case of eye contact

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

If swallowed

Rinse mouth.

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 as necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on 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. /Esters and related compounds/

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Use water spray, powder, foam, carbon dioxide.

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

Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Do NOT let this chemical enter the environment.

6.3 Methods and materials for containment and cleaning up

Pick up and arrange disposal. Sweep up and shovel. 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

Separated from food and feedstuffs. Store in an area without drain or sewer access. Provision to contain effluent from fire extinguishing.

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 Yellow Liquid
Colour Oil
Odour Pungent
Melting point/ freezing point <-10°C
Boiling point or initial boiling point and boiling range 405.6ºC at 760 mmHg
Flammability Combustible. Liquid formulations containing organic solvents may be flammable. Gives off irritating or toxic fumes (or gases) in a fire.
Lower and upper explosion limit / flammability limit no data available
Flash point 199.1ºC
Auto-ignition temperature no data available
Decomposition temperature no data available
pH no data available
Kinematic viscosity no data available
Solubility In water, 125 mg/L at 24°C
Partition coefficient n-octanol/water (log value) log Kow = 3.23 at 20°C
Vapour pressure 8.65E-07mmHg at 25°C
Density and/or relative density 1.47 g/cm3
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

no data available

10.6 Hazardous decomposition products

When heated to decomposition it emits toxic fumes of ... /sulfur oxides & nitrogen oxides/.

11.Toxicological information

Acute toxicity

  • Oral: LD50 Rat oral 1,590 mg/kg
  • 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 sunfish); Concentration: 0.047 ppm for 96 hr /60% formulation (Busan 72)/ /Conditions of bioassay not specified
  • Toxicity to daphnia and other aquatic invertebrates: EC50; Species: Daphnia magna (Water Flea) age <24 hr; Conditions: freshwater, flow through; Concentration: 23 ug/L for 48 hr (95% confidence interval: 20-26 ug/L); Effect: intoxication, immobilization /80% purity
  • Toxicity to algae: EC50; Species: Pseudokirchneriella subcapitata (Green Algae); Conditions: freshwater, static, 25°C; Concentration: 39 ug/L for 30 hr; Effect: population abundance /100% purity
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

AEROBIC: 2-(Thiocyanomethylthio)benzothiazole, present at 100 mg/L, reached 0% of its theoretical BOD in 4 weeks using an activated sludge inoculum at 30 mg/L in the Japanese MITI test classifying the compound as not readily biodegradable(1). By contrast, thiocyanic acid, (2-benzothiazolylthio) methyl ester, at an initial concentration of 42 umol/L, was 95% degraded in 9 to 12 days using a mixed culture pilot plant designed for treatment of tannery wastes; 2-(methylthio)benzothiazole was the main product(2). Using OECD Method 301B (CO2 Evolution Modified Sturm Test), 96% of initial 2-(thiocyanomethylthio)benzothiazole degraded by day 28(3); however, it took >10 days for the degradation to increase from 10 to 60%, thereby classifying the compound as not readily biodegradable under the conditions of the test(3). Soil samples were incubated in the dark with the test compound at 25°C for 58 days; a soil aerobic metabolism half-life of 1.4 days was reported(3).

12.3 Bioaccumulative potential

Using carp (Cyprinus carpio) which were exposed over an 8-week period, a BCF range was of <14-20 and <153 to 268 was measured for 2-(thiocyanomethylthio)benzothiazole at concentrations of 2 and 0.2 ug/L, respectively(1). Using bluegill sunfish (Lepomis macrochirus) and a 28-day exposure period, BCF values of 44 and 184 were determined in the fillet and whole fish respectively(2). According to a classification scheme(3), BCF values of <30 are low, 30-100 are moderate and from 100 to 1,000 are high(SRC).

12.4 Mobility in soil

The adsorption of 2-(thiocyanomethylthio)benzothiazole was measured in five different soil types (sand, sandy loam, silt loam, clay and clay loam) with resulting Koc values ranging from 282 to 7896(1). Two soil adsorption studies conducted using OECD guidelines in four soil types determined Koc values of 633, 1,730, 2,060 and 2,270(2). According to a classification scheme(3), these Koc values suggest that 2-(thiocyanomethylthio)benzothiazole is expected to have moderate to no 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: no data available IMDG: no data available IATA: no data available

14.2 UN Proper Shipping Name

ADR/RID: no data available
IMDG: no data available
IATA: no data available

14.3 Transport hazard class(es)

ADR/RID: no data available IMDG: no data available IATA: no data available

14.4 Packing group, if applicable

ADR/RID: no data available IMDG: no data available IATA: no data available

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
benthiazole benthiazole 21564-17-0 none
European Inventory of Existing Commercial Chemical Substances (EINECS) Listed.
EC Inventory Listed.
United States Toxic Substances Control Act (TSCA) Inventory Not 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 16, 2017
Revision Date Aug 16, 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.

Spectrum

NMR Spectrum 1H NMR : Predict
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Synthesis Route

Related Compound Information