5-tert-butyl-2-methylbenzenethiol

C11H16S

CAS7340-90-1
GHS02 Gefahrensymbol: Entzündbar – Flamme
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
Danger

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Identification

CAS Number
7340-90-1
EC Number
444-970-7
UN Number
3082
Index Number
604-089-00-2
PubChem CID
596868

Physical-chemical properties

Molecular Formula
C11H16S
Molar Mass
180.31 g/mol
IUPAC Name
5-tert-butyl-2-methylbenzenethiol

Chemical Identifiers

InChI
InChI=1S/C11H16S/c1-8-5-6-9(7-10(8)12)11(2,3)4/h5-7,12H,1-4H3
InChI Key
ZSBNXOIAJFVXMP-UHFFFAOYSA-N

Overview

5-tert-butyl-2-methylbenzenethiol (CAS 7340-90-1) is an aromatic thiol compound with distinctive sulfur functionality and substituted benzene ring structure. This specialized organosulfur compound belongs to the benzenethiol family, characterized by a thiol (-SH) functional group attached to a benzene ring that carries both tert-butyl and methyl substituents. With a molecular formula of C11H16S and molecular weight of 180.31 g/mol, this substance exhibits the typical properties associated with aromatic thiols, including distinctive odor characteristics and reactivity patterns common to sulfur-containing organic compounds. The compound presents significant safety considerations, classified under multiple hazard categories including flammable liquid (Category 3), reproductive toxicity (Category 2), and aspiration toxicity (Category 1). Additional concerns include skin and eye irritation potential, skin sensitization properties, and specific target organ toxicity. The presence of GHS pictograms GHS02, GHS08, GHS07, and GHS09 with the signal word "Danger" emphasizes the importance of proper handling protocols and safety measures during storage, transport, and use. Industrial applications of 5-tert-butyl-2-methylbenzenethiol typically involve its use as a chemical intermediate in pharmaceutical synthesis, as an additive in polymer chemistry where thiol functionality provides crosslinking or modification properties, and in specialty chemical formulations where its unique aromatic-sulfur structure offers specific performance characteristics. The compound's substitution pattern makes it particularly valuable in applications requiring selective reactivity or specific molecular recognition properties. Unlike simpler compounds such as diphenyldiazene, this substituted benzenethiol offers enhanced stability and tailored reactivity profiles for demanding industrial processes. OYSI maintains reliable supply chains for this technical chemical to support European industrial requirements.

Safety & Classification

Danger
Classification:

Flam. Liq. 3; Repr. 2; Asp. Tox. 1; STOT SE 3; STOT RE 2 *; Skin Irrit. 2; Eye Irrit. 2; Skin Sen...

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H226

Flammable liquid and vapour.

H304

May be fatal if swallowed and enters airways.

H336

May cause drowsiness or dizziness.

H373

May cause damage to organs through prolonged or repeated exposure.

H315

Causes skin irritation.

H319

Causes serious eye irritation.

H317

May cause an allergic skin reaction.

H400

Very toxic to aquatic life.

H410

Very toxic to aquatic life with long lasting effects.

Classification according to CLP Regulation (EC) No 1272/2008. The complete list of hazard and precautionary statements can be found in the Safety Data Sheet (SDS).

First Aid Measures

Inhalation

Irritant

Measures if vapours or dust are inhaled

First Aid Actions

  • +P304IF INHALED:
  • +P340Remove person to fresh air and keep comfortable for breathing.
  • +P311Call a POISON CENTER/doctor.

Related hazard statements:

Skin Contact

Irritant

Measures if substance contacts the skin

First Aid Actions

  • +P302IF ON SKIN:
  • +P352Wash with plenty of water.
  • +P361Take off immediately all contaminated clothing.
  • +P313Get medical advice/attention.

Related hazard statements:

Eye Contact

Irritant

Measures if substance gets into the eyes

First Aid Actions

  • +P305IF IN EYES:
  • +P351Rinse cautiously with water for several minutes.
  • +P338Remove contact lenses, if present and easy to do. Continue rinsing.
  • +P313Get medical advice/attention.

Related hazard statements:

Ingestion

Toxic

Measures if substance is accidentally swallowed

First Aid Actions

  • +P301IF SWALLOWED:
  • +P330Rinse mouth.
  • +P331Do NOT induce vomiting.
  • +P310Immediately call a POISON CENTER/doctor.

Related hazard statements:

General Measures

Emergency 112 | Poison Control: +49 30 19240 (DE), +33 1 45 42 59 59 (FR), +31 30 274 88 88 (NL)

First aid measures are based on CLP classification and associated P-statements. They do not replace the Safety Data Sheet (SDS). In case of emergency, always consult the full SDS and a physician.

Transport (ADR)

UN Number3082
ADR Class9
Packing GroupIII
Tunnel Code-
Proper Shipping Name2-Methyl-5-tert-butylthiophenol, Flp. > 60 °C
Marine PollutantNo

Frequently Asked Questions

What is 5-tert-butyl-2-methylbenzenethiol?

5-tert-butyl-2-methylbenzenethiol is an organic sulfur compound with the molecular formula C11H16S and CAS number 7340-90-1. This aromatic thiol features a benzene ring substituted with a tert-butyl group, a methyl group, and a thiol (-SH) functional group. With a molecular weight of 180.31 g/mol, it belongs to the class of substituted benzenethiols and exhibits multiple hazard classifications including flammability, reproductive toxicity, and skin sensitization properties.

What are the physicochemical properties of 5-tert-butyl-2-methylbenzenethiol?

5-tert-butyl-2-methylbenzenethiol is a liquid organic compound characterized by its sulfur-containing thiol functional group. As a thiol compound, it typically exhibits a strong, distinctive odor. The presence of the tert-butyl and methyl substituents on the benzene ring influences its physical properties, including boiling point and solubility characteristics. Being an aromatic thiol with moderate molecular weight, it shows limited water solubility but good solubility in organic solvents.

What is 5-tert-butyl-2-methylbenzenethiol used for?

5-tert-butyl-2-methylbenzenethiol serves as an important intermediate in organic synthesis and chemical manufacturing processes. Thiol compounds like this are commonly used in the production of pharmaceuticals, agrochemicals, and specialty chemicals. Its unique substitution pattern makes it valuable for creating specific molecular structures in fine chemical synthesis. The compound may also find applications in polymer chemistry, surface modification, and as a building block for more complex sulfur-containing molecules.

How to handle 5-tert-butyl-2-methylbenzenethiol safely?

5-tert-butyl-2-methylbenzenethiol requires careful handling due to its multiple hazard classifications. Use appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and respiratory protection in poorly ventilated areas. Work in well-ventilated spaces or under fume hoods to prevent inhalation exposure. Avoid skin and eye contact, and prevent ignition sources due to its flammable nature. The compound's skin sensitizing and irritating properties necessitate immediate washing if contact occurs, and proper training on emergency procedures.

How to store 5-tert-butyl-2-methylbenzenethiol correctly?

5-tert-butyl-2-methylbenzenethiol should be stored in tightly sealed containers in a cool, dry, well-ventilated area away from heat sources and ignition sources due to its flammable liquid classification. Keep containers in secondary containment and away from incompatible materials such as strong oxidizers. Storage areas should be equipped with appropriate fire suppression systems and spill control measures. Regular inspection of containers for leaks or damage is essential, and access should be restricted to trained personnel only.

What to do in case of contact with 5-tert-butyl-2-methylbenzenethiol?

Immediate action is required in case of contact with 5-tert-butyl-2-methylbenzenethiol. For skin contact, immediately remove contaminated clothing and wash the affected area thoroughly with soap and water for at least 15 minutes. In case of eye contact, flush eyes with clean water for at least 15 minutes and seek medical attention. If inhaled, move the person to fresh air and monitor breathing. For ingestion, do not induce vomiting and seek immediate medical attention while providing the safety data sheet to medical personnel.

How to properly dispose of 5-tert-butyl-2-methylbenzenethiol?

5-tert-butyl-2-methylbenzenethiol must be disposed of in accordance with local, national, and international waste regulations as a hazardous chemical waste. The compound cannot be discharged into drains, soil, or waterways due to its toxic and environmental properties. Disposal should only be conducted by licensed waste management companies equipped to handle flammable and toxic organic compounds. Containers should be properly labeled, and waste characterization documentation must accompany the disposal process to ensure regulatory compliance.

How to transport 5-tert-butyl-2-methylbenzenethiol?

5-tert-butyl-2-methylbenzenethiol is classified as ADR Class 9 (Miscellaneous dangerous goods), Packing Group III for transportation purposes. This classification requires specific packaging, labeling, and documentation according to international dangerous goods regulations. Shipments must include proper shipping names, hazard labels, and emergency response information. Vehicles and containers must meet ADR requirements for Class 9 substances, and drivers must have appropriate dangerous goods training certification for safe transportation across European borders.

Is 5-tert-butyl-2-methylbenzenethiol subject to specific regulations?

5-tert-butyl-2-methylbenzenethiol is subject to various European chemical regulations including REACH registration requirements for manufacture and import above certain tonnage thresholds. The compound must be classified and labeled according to CLP regulation with appropriate hazard pictogrammes (GHS02, GHS08, GHS07, GHS09) and the danger signal word. While not currently listed as an SVHC substance, its reproductive toxicity classification may trigger additional reporting and risk assessment obligations for industrial users under various national and European chemical safety frameworks.

Where to buy 5-tert-butyl-2-methylbenzenethiol in Europe?

5-tert-butyl-2-methylbenzenethiol is available through OYSI, a specialized European distributor of technical chemicals and intermediates. OYSI provides this compound to industrial customers across Europe with proper regulatory documentation, safety data sheets, and technical support. As a professional chemical distributor, OYSI ensures compliance with European chemical regulations and provides reliable supply chain management for specialized organic compounds like 5-tert-butyl-2-methylbenzenethiol to pharmaceutical, chemical manufacturing, and research organizations throughout the European market.

Data Sources

Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.