39098-97-0 structure, C6H5ClOS

2-Thiopheneacetyl Chloride

CAS No.

39098-97-0

Formula:

C6H5ClOS

Basic Info

2-Thiopheneacetyl chloride is used as a reagent to synthesize diamide derivatives of (S)-BINOL. These derivatives display potential anti-inflammatory and anti-arthritis effects. 2-Thiopheneacetyl chloride is also used in the synthesis of Nitrocefin, a chromogenic substrate that changes colour in the presence of β-lactamases and penicillin-binding proteins.

Formula
C6H5ClOS
Molecular Weight
160.621
Exact Mass
159.975
LogP
2.056
PSA
45.31
Synonyms

2-Thiophene Acetyl Chloride

2-Thienylacetyl Chloride

Thiophene-2-acetyl Chloride

2-Thiopheneacetyl chloride

2-(Thiophen-2-yl)acetyl chloride

expand collapse

Properties

Appearance & Physical State
clear brown liquid
Density
1.303
Boiling Point
130-135ºC (90 mmHg)
Flash Point
101ºC
Refractive Index
1.55
Stability
Stable under normal temperatures and pressures. May decompose on exposure to moist air or water. Moisture sensitive.
Storage Condition
2-8ºC
Vapor Pressure
4 mm Hg ( 83 °C)

Safety Info

Safety Statements
S23-S26-S30-S36/37/39-S8
WGK Germany
3
Risk Statements
R14; R29; R34
HS Code
29349990
RIDADR
UN 3265
Hazard Class
8
Packing Group
III
Caution Statement
P261; P280; P305 + P351 + P338; P310
Hazard Codes
Hazard Declaration

MSDS

SDS 1.0
expand collapse
Download/Modify | Technical supported by XiXisys.com. For US version, EU version (23 languages) and more, please refer to xixisys.com/en/sds/search

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 11, 2017

Revision Date: Aug 11, 2017

1.Identification

1.1 GHS Product identifier

Product name 2-Thiopheneacetyl Chloride

1.2 Other means of identification

Product number -
Other names 2-(Thiophen-2-yl)acetyl chloride

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

Skin corrosion, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H314 Causes severe skin burns and eye damage

Precautionary statement(s)
Prevention

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

P264 Wash ... thoroughly after handling.

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

Response

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/…

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

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

Storage

P405 Store locked up.

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
2-Thiopheneacetyl Chloride 2-Thiopheneacetyl Chloride 39098-97-0 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

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

Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]: TOXIC; inhalation, ingestion or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution. (ERG, 2016)

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

no data available

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]: SMALL FIRE: Dry chemical, CO2 or water spray. LARGE FIRE: Dry chemical, CO2, alcohol-resistant foam or water spray. Move containers from fire area if you can do it without risk. Dike fire-control water for later disposal; do not scatter the material. FIRE INVOLVING TANKS OR CAR/TRAILER LOADS: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Do not get water inside containers. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire. (ERG, 2016)

5.2 Specific hazards arising from the chemical

Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]: Non-combustible, substance itself does not burn but may decompose upon heating to produce corrosive and/or toxic fumes. Some are oxidizers and may ignite combustibles (wood, paper, oil, clothing, etc.). Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. For electric vehicles or equipment, ERG Guide 147 (lithium ion batteries) or ERG Guide 138 (sodium batteries) should also be consulted. (ERG, 2016)

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

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

Store in cool place. Keep container tightly closed in a dry and well-ventilated place.

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 clear brown liquid
Colour no data available
Odour no data available
Melting point/ freezing point -37°C(lit.)
Boiling point or initial boiling point and boiling range 105-106°C/22mmHg(lit.)
Flammability no data available
Lower and upper explosion limit / flammability limit no data available
Flash point 102°C
Auto-ignition temperature no data available
Decomposition temperature no data available
pH no data available
Kinematic viscosity no data available
Solubility no data available
Partition coefficient n-octanol/water (log value) no data available
Vapour pressure 4 mm Hg ( 83 °C)
Density and/or relative density 1.303g/mLat 25°C(lit.)
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

THIOPHENE-2-ACETYL CHLORIDE is incompatible with water, bases (including amines), with strong oxidizing agents, and with alcohols. May react vigorously or explosively if mixed with diisopropyl ether or other ethers in the presence of trace amounts of metal salts [J. Haz. Mat., 1981, 4, 291].

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

no data available

10.6 Hazardous decomposition products

no data available

11.Toxicological information

Acute toxicity

  • Oral: no data available
  • 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: no data available
  • Toxicity to daphnia and other aquatic invertebrates: no data available
  • Toxicity to algae: no data available
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

no data available

12.3 Bioaccumulative potential

no data available

12.4 Mobility in soil

no data available

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: UN3265 IMDG: UN3265 IATA: UN3265

14.2 UN Proper Shipping Name

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

14.3 Transport hazard class(es)

ADR/RID: 8 IMDG: 8 IATA: 8

14.4 Packing group, if applicable

ADR/RID: III IMDG: III IATA: III

14.5 Environmental hazards

ADR/RID: no IMDG: no IATA: no

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
2-Thiopheneacetyl Chloride 2-Thiopheneacetyl Chloride 39098-97-0 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) Not Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS) Listed.
Vietnam National Chemical Inventory Not Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Not Listed.

16.Other information

Information on revision

Creation Date Aug 11, 2017
Revision Date Aug 11, 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
expand collapse
Name: 2-Thiophene acetyl chloride, 99% Material Safety Data Sheet
Synonym: 2-Thienylacetyl chloride; 2-Thiopheneacetyl chloride; Thiophene-2-acetyl chloride.
CAS: 39098-97-0
Section 1 - Chemical Product MSDS Name: 2-Thiophene acetyl chloride, 99% Material Safety Data Sheet
Synonym: 2-Thienylacetyl chloride; 2-Thiopheneacetyl chloride; Thiophene-2-acetyl chloride.
SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
39098-97-0 2-Thiopheneacetyl chloride 99 254-290-0
Hazard Symbols: C
Risk Phrases: 34
SECTION 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Causes burns. Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Chronic exposure may cause effects similar to those of acute exposure.
SECTION 4 - FIRST AID MEASURES
Eyes:
Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately. Do NOT allow victim to rub eyes or keep eyes closed. Extensive irrigation with water is required (at least 30 minutes).
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Destroy contaminated shoes.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. Do not use mouth-to-mouth resuscitation if victim ingested or inhaled the substance; induce artificial respiration with the aid of a pocket mask equipped with a one-way valve or other proper respiratory medical device.
Notes to Physician:


SECTION 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Water hydrolyzes material liberating acidic gas which in contact with metal surfaces can generate flammable and/or explosive hydrogen gas.
Extinguishing Media:
Do NOT use water directly on fire. Use foam, dry chemical, or carbon dioxide. Do NOT get water inside containers.
SECTION 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Absorb spill using an absorbent, non-combustible material such as earth, sand, or vermiculite. Do not use combustible materials such as sawdust. Provide ventilation. Do not get water inside containers.
SECTION 7 - HANDLING and STORAGE
Handling:
Keep container tightly closed. Do not get on skin or in eyes. Do not ingest or inhale. Use with adequate ventilation. Use and store under nitrogen. Do not allow contact with water. Use only in a chemical fume hood. Discard contaminated shoes. Keep from contact with moist air and steam. Do not breathe vapor.
Storage:
Keep container closed when not in use. Corrosives area. Keep refrigerated. (Store below 4C/39F.) Store protected from moisture.
SECTION 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 39098-97-0: Personal Protective Equipment
Eyes:
Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.
SECTION 9 - PHYSICAL AND CHEMICAL PROPERTIES
Physical State: Liquid
Color: clear brown
Odor: None reported.
pH: Not available.
Vapor Pressure: 4 mmHg @ 83 C
Viscosity: Not available.
Boiling Point: 130.0 - 135.0 deg C @ 90.00mm
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: 101 deg C ( 213.80 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: may decompose
Specific Gravity/Density: 1.3030g/cm3
Molecular Formula: C6H5ClOS
Molecular Weight: 160.62
SECTION 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures. May decompose on exposure to moist air or water. Moisture sensitive.
Conditions to Avoid:
Incompatible materials, moisture, excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases, moisture.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported.
SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 39098-97-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Thiopheneacetyl chloride - Not listed by ACGIH, IARC, or NTP.
SECTION 12 - ECOLOGICAL INFORMATION Other No information available.
SECTION 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations.
SECTION 14 - TRANSPORT INFORMATION IATA
Shipping Name: CORROSIVE LIQUID, N.O.S.
Hazard Class: 8
UN Number: 1760
Packing Group: III IMO
Shipping Name: CORROSIVE LIQUID, N.O.S.
Hazard Class: 8
UN Number: 1760
Packing Group: III RID/ADR
Shipping Name: CORROSIVE LIQUID, N.O.S.
Hazard Class: 8
UN Number: 1760
Packing group: III
SECTION 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 28A After contact with skin, wash immediately with plenty of water. WGK (Water Danger/Protection) CAS# 39098-97-0: No information available. Canada CAS# 39098-97-0 is listed on Canada's DSL List. CAS# 39098-97-0 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 39098-97-0 is listed on the TSCA inventory.
SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 7/14/1999 Revision #3 Date: 10/01/2004 The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

SECTION 16 - ADDITIONAL INFORMATION
N/A

Spectrum

NMR Spectrum 1H NMR : Predict
expand collapse

Synthesis Route

1.Synthesis Route
2.Synthesis Route
3.Synthesis Route

Related Compound Information