2-[[4-(Trifluoromethyl)phenyl]thio] benzoic acid

Base Information

• Chemical Name: 2-[[4-(Trifluoromethyl)phenyl]thio] benzoic acid
• CAS No.: 895-45-4
• Molecular Formula: C14H9F3O2S
• Molecular Weight: 298.285
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID20586356
• Wikidata: Q82478469
• Mol file: 895-45-4.mol

Synonyms:895-45-4;2-[[4-(Trifluoromethyl)phenyl]thio] benzoic acid;2-((4-(Trifluoromethyl)phenyl)thio)benzoic acid;2-{[4-(trifluoromethyl)phenyl]sulfanyl}benzoic acid;2-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid;2-(4'-Trifluoromethylphenylthio)benzoic acid;2-[[4-(trifluoromethyl)phenyl]thio]benzoic acid;2-((4-(Trifluoromethyl)phenyl)thio)benzoicacid;2-[[4-(TRIFLUOROMETHYL)PHENYL]THIO]BENZOICACID;2-(4-(trifluoromethyl)phenylthio)benzoic acid;DTXSID20586356;CXYQQXOGXPPFGM-UHFFFAOYSA-N;MFCD06248910;AKOS005064475;AC-13528;AS-67955;2-(4-trifluoromethyl-phenylsulfanyl)-benzoic acid;2-[4-(Trifluoromethyl)phenylsulfanyl]benzoic acid

Chemical Property of 2-[[4-(Trifluoromethyl)phenyl]thio] benzoic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 153-154℃
• Refractive Index: 1.601
• Boiling Point: 394.384°C at 760 mmHg
• Flash Point: 192.317°C
• PSA: 62.60000
• Density: 1.444g/cm³
• LogP: 4.55480
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 298.02753519
• Heavy Atom Count: 20
• Complexity: 338

Purity/Quality:

99.0% ^*data from raw suppliers

2-[[4-(TRIFLUOROMETHYL)PHENYL]THIO] BENZOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C(=O)O)SC2=CC=C(C=C2)C(F)(F)F

Technology Process of 2-[[4-(Trifluoromethyl)phenyl]thio] benzoic acid

There total 2 articles about 2-[[4-(Trifluoromethyl)phenyl]thio] benzoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 93.1%

Thiosalicylic acid (147-93-3) + 4-chlorobenzotrifluoride (98-56-6) → 2-(p-trifluoromethylphenylthio)benzoic acid (895-45-4)

Guidance literature:

Thiosalicylic acid; With tetrabutyl-ammonium chloride; sodium hydroxide; In 1,3,5-trimethyl-benzene; for 0.5h;

4-chlorobenzotrifluoride; In 1,3,5-trimethyl-benzene; at 150 ℃; for 8h; Solvent; Reagent/catalyst;

Reference yield:

→ 2-(p-trifluoromethylphenylthio)benzoic acid (895-45-4)

Guidance literature:

aus d. 2-NO2-Verb.;

Reference yield: 67.0%

2-amino-5-methoxy-benzothiazole-6-caboxylic acid methyl ester (1155287-40-3) + 2-(p-trifluoromethylphenylthio)benzoic acid (895-45-4) → C24H17F3N2O4S2

Guidance literature:

With 4-methyl-morpholine; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; In N,N-dimethyl-formamide;

DOI:10.1128/AAC.03543-14

upstream raw materials:

Thiosalicylic acid

4-chlorobenzotrifluoride