5-tert-butyl-2-methylbenzenethiol
C11H16S
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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 characteristic mercaptan properties and industrial solvent applications. This specialized organosulfur compound belongs to the benzenethiol family, featuring a distinctive molecular structure with both tert-butyl and methyl substituents on the benzene ring. With a molecular formula of C11H16S and molecular weight of 180.31 g/mol, this chemical exhibits the typical properties associated with aromatic thiols, including a characteristic sulfur-containing odor and specific reactivity patterns. The compound presents several important safety considerations that require careful handling protocols. Classified under multiple hazard categories, it exhibits flammable liquid properties (Category 3), reproductive toxicity concerns (Category 2), and aspiration toxicity risks (Category 1). Additionally, it may cause skin and eye irritation, skin sensitization, and specific target organ toxicity following single or repeated exposure. The ADR Class 9 classification indicates it requires special transport considerations as a miscellaneous dangerous substance. From an industrial perspective, 5-tert-butyl-2-methylbenzenethiol finds applications in specialized chemical synthesis processes, particularly as an intermediate in the production of other sulfur-containing compounds. Its unique structural properties make it valuable in certain polymer chemistry applications and as a potential additive in specialized formulations. The compound's thiol functionality provides reactivity similar to other sulfur-containing chemicals, though distinct from compounds like cobalt(2+) sulfate which serves different industrial purposes. The presence of both electron-donating methyl and bulky tert-butyl groups influences its chemical behavior and selectivity in various reactions. Professional users should implement appropriate safety measures including proper ventilation, personal protective equipment, and adherence to handling guidelines for Category 2 reproductive toxicants. OYSI maintains availability of 5-tert-butyl-2-methylbenzenethiol for qualified industrial customers requiring this specialized chemical intermediate.
Safety & Classification
Flam. Liq. 3; Repr. 2; Asp. Tox. 1; STOT SE 3; STOT RE 2 *; Skin Irrit. 2; Eye Irrit. 2; Skin Sen...
GHS Pictograms
Flame
GHS02
Flammable. May ignite on contact with air, water, or heat sources.
Health Hazard
GHS08
Serious health hazard. May cause cancer, organ damage, or genetic defects.
Exclamation Mark
GHS07
Harmful. May cause irritation, allergic reactions, or drowsiness.
Environment
GHS09
Environmental hazard. Toxic to aquatic life with long lasting effects.
HHazard Statements (H-Statements)
Describe the nature and severity of the hazard
Flammable liquid and vapour.
May be fatal if swallowed and enters airways.
May cause drowsiness or dizziness.
May cause damage to organs through prolonged or repeated exposure.
Causes skin irritation.
Causes serious eye irritation.
May cause an allergic skin reaction.
Very toxic to aquatic life.
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
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
Measures if substance contacts the skin
Eye Contact
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
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 Number | 3082 |
| ADR Class | 9 |
| Packing Group | III |
| Tunnel Code | - |
| Proper Shipping Name | 2-Methyl-5-tert-butylthiophenol, Flp. > 60 °C |
| Marine Pollutant | No |
Frequently Asked Questions
What is 5-tert-butyl-2-methylbenzenethiol?
5-tert-butyl-2-methylbenzenethiol is an organosulfur 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 characteristic sulfur-containing compound properties including a distinctive odor.
What are the physicochemical properties of 5-tert-butyl-2-methylbenzenethiol?
5-tert-butyl-2-methylbenzenethiol is typically a liquid at room temperature with characteristic thiol properties. As an aromatic thiol compound, it exhibits a strong, distinctive sulfur-like odor typical of mercaptan compounds. The substance is classified as a flammable liquid (Flam. Liq. 3) and has limited water solubility due to its hydrophobic aromatic structure with bulky alkyl substituents, making it more soluble in organic solvents.
What is 5-tert-butyl-2-methylbenzenethiol used for?
5-tert-butyl-2-methylbenzenethiol is primarily used as a chemical intermediate in organic synthesis and pharmaceutical manufacturing. Its thiol functional group makes it valuable for various chemical reactions including thiol-ene coupling, metal coordination chemistry, and as a building block for more complex molecules. It may also find applications in materials science, polymer chemistry, and as a specialty reagent in research and development applications within the chemical industry.
How to handle 5-tert-butyl-2-methylbenzenethiol safely?
5-tert-butyl-2-methylbenzenethiol requires careful handling due to its multiple hazard classifications including skin and eye irritation, skin sensitization, and reproductive toxicity. Always wear appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and protective clothing. Work in well-ventilated areas or under fume hoods to avoid inhalation. Prevent skin and eye contact, avoid ignition sources due to its flammable nature, and ensure proper grounding when transferring the substance.
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, sparks, and ignition sources due to its flammable properties. Keep containers upright and protected from physical damage. Store separately from oxidizing agents, strong acids, and incompatible materials. Maintain storage temperatures according to supplier specifications and ensure proper labeling with hazard information. Regular inspection of containers for leaks or deterioration is recommended.
What to do in case of contact with 5-tert-butyl-2-methylbenzenethiol?
In case of skin contact with 5-tert-butyl-2-methylbenzenethiol, immediately remove contaminated clothing and wash the affected area thoroughly with soap and water for at least 15 minutes. For eye contact, flush immediately with clean water for 15-20 minutes and remove contact lenses if present. If inhaled, move to fresh air immediately. Seek medical attention if irritation persists or if large amounts were involved. Never induce vomiting if ingested due to aspiration toxicity risks.
How to dispose of 5-tert-butyl-2-methylbenzenethiol properly?
5-tert-butyl-2-methylbenzenethiol must be disposed of according to local, national, and European waste regulations as hazardous chemical waste. Do not pour down drains or dispose of in regular trash due to its hazardous properties and environmental concerns. Contact licensed hazardous waste disposal companies for proper collection and treatment. Small quantities should be collected in appropriate containers and labeled clearly. Always consult safety data sheets and local environmental authorities for specific disposal requirements.
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. It must be packaged in UN-approved containers with proper labeling and documentation including transport documents and emergency response information. Vehicles must comply with ADR requirements for Class 9 substances. Drivers need appropriate training and certification. Ensure proper segregation from incompatible materials during transport and follow emergency response procedures if incidents occur.
Is 5-tert-butyl-2-methylbenzenethiol subject to special regulations?
5-tert-butyl-2-methylbenzenethiol is subject to European REACH regulation requiring registration for manufacture or import above certain tonnages. It must be classified and labeled according to CLP regulation with appropriate hazard pictogrammes (GHS02, GHS07, GHS08, GHS09) and danger signal word. While not currently listed as SVHC, its reproductive toxicity classification may trigger additional regulatory scrutiny. Companies must maintain safety data sheets and ensure downstream user communication of hazard information.
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 serving various industries across Europe. OYSI provides reliable supply chains for specialty chemicals with proper documentation, safety data sheets, and regulatory compliance support. As a professional chemical distributor, OYSI ensures product quality, appropriate packaging, and technical support for industrial customers requiring this specialized aromatic thiol compound for their applications.
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Data Sources
Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.