112881-91-1

Basic information

• Product Name: Benzenemethanethiol, a-phenyl-a-(trifluoromethyl)-
• CAS NO: 112881-91-1
• Molecular Formula: C14H11F3S
• Molecular Weight: 268.303
• Mol File: 112881-91-1.mol
• Article Data: 3

Chemical Properties

• CAS DataBase Reference: Benzenemethanethiol, a-phenyl-a-(trifluoromethyl)-(CAS DataBase Reference)
• NIST Chemistry Reference: Benzenemethanethiol, a-phenyl-a-(trifluoromethyl)-(112881-91-1)
• EPA Substance Registry System: Benzenemethanethiol, a-phenyl-a-(trifluoromethyl)-(112881-91-1)

Safety Data

• Hazardous Substances Data: 112881-91-1(Hazardous Substances Data)

Usage

Properties

1. Chemical Formula: C8H7F3S
2. Physical State: Colorless liquid
3. Odor: Pungent
4. Industrial Applications:
Reagent in organic synthesis
Chemical intermediate in pharmaceutical and agrochemical production
Building block in specialty chemical synthesis
Production of flavors and fragrances
5. Safety Considerations:
Hazardous if:
Ingested
Inhaled
Absorbed through the skin
Requires appropriate safety precautions during handling

Chemical Structure

Consists of a benzene ring with a phenyl and trifluoromethyl group attached to a sulfur atom.

Physical State

Liquid

Odor

Pungent

Applications

Used in organic synthesis as a reagent.
Acts as a chemical intermediate in pharmaceutical and agrochemical production.
Serves as a building block in specialty chemical synthesis.
Utilized in the production of flavors and fragrances.

Safety

Considered hazardous if ingested, inhaled, or absorbed through the skin. Requires proper handling and safety precautions.

This compound, known by various names, finds extensive use in diverse industries owing to its versatile chemical properties. However, its hazardous nature necessitates careful handling and adherence to safety protocols.

Upstream product

• 108-86-1 bromobenzene 
• 379-18-0 1,1-diphenyl-2,2,2-trifluoroethanol 
• 81290-20-2 (trifluoromethyl)trimethylsilane 
• 1450-31-3 Thiobenzophenon 
• 96235-96-0 2,2,2-Trifluoro-1,1-diphenylethanol-4-methylbenzenesulfonate 

Downstream Products

• 112882-11-8 2,2,2-Trifluoro-1,1-diphenyl-ethanesulfonic acid (1S,2R,3R,5S,6R,7R)-6-(2,2,2-trifluoro-1,1-diphenyl-ethanesulfonyloxy)-4,8-dioxa-tricyclo[5.1.0.0^3,5]oct-2-yl ester 
• 112882-03-8 2,2,2-Trifluoro-1,1-diphenyl-ethanesulfinic acid (1S,2R,3R,5S,6R,7R)-6-(2,2,2-trifluoro-1,1-diphenyl-ethanesulfinyloxy)-4,8-dioxa-tricyclo[5.1.0.0^3,5]oct-2-yl ester 
• 112882-00-5 C₃₆H₃₆F₆O₅S₂ 
• 112882-15-2 Benzoic acid (1R,2S,3S,6S,7S)-6-(2,2,2-trifluoro-1,1-diphenyl-ethanesulfonyloxy)-4,8-dioxa-tricyclo[5.1.0.0^3,5]oct-2-yl ester 
• 112882-14-1 2,2,2-Trifluoro-1,1-diphenyl-ethanesulfonic acid (1S,2R,3R,5S,6S,7R)-6-triisopropylsilanyloxy-4,8-dioxa-tricyclo[5.1.0.0^3,5]oct-2-yl ester 
• 112882-04-9 Benzoic acid (1R,2S,3S,5R,6R,7S)-6-(2,2,2-trifluoro-1,1-diphenyl-ethanesulfinyloxy)-4,8-dioxa-tricyclo[5.1.0.0^3,5]oct-2-yl ester 
• 112882-10-7 2,2,2-Trifluoro-1,1-diphenyl-ethanesulfonic acid (1R,2S,3S,5S,7R)-(4,8-dioxa-tricyclo[5.1.0.0^3,5]oct-2-yl) ester 
• 112882-02-7 2,2,2-Trifluoro-1,1-diphenyl-ethanesulfinic acid (1R,2S,3S,5S,7R)-(4,8-dioxa-tricyclo[5.1.0.0^3,5]oct-2-yl) ester 
• 112881-98-8 C₂₃H₂₁F₃O₂S 
• 112881-99-9 C₂₀H₁₄F₃NO₃S 
• 112882-08-3 2,2,2-Trifluoro-1,1-diphenyl-ethanesulfonic acid 2,2-dimethyl-propyl ester 
• 112882-01-6 2,2,2-Trifluoro-1,1-diphenyl-ethanesulfinic acid 2,2-dimethyl-propyl ester 
• 112881-97-7 C₁₉H₂₁F₃OS 
• 112881-93-3 2,2,2-Trifluoro-1,1-diphenylethanesulfinyl chloride 

Relevant articles and documents

Development of dual-acting benzofurans for thromboxane A2 receptor antagonist and prostacyclin receptor agonist: Synthesis, structure-activity relationship, and evaluation of benzofuran derivatives

Prostacyclin (PGI2) is an unstable, powerful endogenous inhibitor of platelet aggregation, and thromboxane A2 (TXA 2) is an unstable endogenous arachidonic acid metabolite that plays a pivotal role in platelet aggregation and vasoconstriction. The balance between TXA2 and PGI2 greatly affects maintenance of the homeostasis of the circulatory system. A novel series of benzofuran-7- yloxyacetic acid derivatives was discovered as potent dual-acting agents to block the thromboxane A2 receptor and to activate the prostacyclin receptor. Synthesis, structure-activity relationship, and in vitro and ex vivo pharmacology of this series of compounds are described. The most potent in the series was {3-[2-(1,1-diphenylethylsulfanyl)ethyl]-2-hydroxymethylbenzofuran-7- yloxy}acetic acid diethanolamine salt (7) with Ki of 4.5 nM for thromboxane receptor antagonism and Ki of 530 nM for prostacyclin receptor agonism. Remarkably, compound 7 is a promising candidate for novel treatment as an antithrombotic agent with other cardiovascular actions to avoid hypotensive side effects.

Sterically Crowded Sulfonate Esters: Novel Leaving Groups with Hindered S-O Cleavage

Reagents and procedures for the preparation of tert-butyl sulfonate esters 2 and 2,2,2-trifluoro-1,1-diphenylethane sulfonate esters 3 (TDE-sulfonates) are described.In these new sulfonates, S-O-scission is reduced significantly by steric hindrance.