3-(Trifluoromethyl)thiobenzamide

Base Information

• Chemical Name: 3-(Trifluoromethyl)thiobenzamide
• CAS No.: 53515-17-6
• Molecular Formula: C8H6F3NS
• Molecular Weight: 205.204
• Hs Code.: 2930909090
• European Community (EC) Number: 674-612-7
• DSSTox Substance ID: DTXSID50380682
• Wikidata: Q72513031
• Mol file: 53515-17-6.mol

Synonyms:3-(trifluoromethyl)thiobenzamide;53515-17-6;3-Trifluoromethylthiobenzamide;3-(trifluoromethyl)benzenecarbothioamide;3-(trifluoromethyl)benzene-1-carbothioamide;3-trifluoromethyl-thiobenzamide;3-(trifluoromethyl)benzothioamide;MFCD01567258;Maybridge1_008312;3-trifluoromethyl thiobenzamide;SCHEMBL1198420;HMS565B18;DTXSID50380682;AKOS000134205;AS-5417;3-(Trifluoromethyl)thiobenzamide, AldrichCPR;CS-0453365;FT-0613924;EN300-55481;A829643

Chemical Property of 3-(Trifluoromethyl)thiobenzamide

Chemical Property:

• Vapor Pressure: 0.0173mmHg at 25°C
• Melting Point: 66-68 °C
• Refractive Index: 1.547
• Boiling Point: 254.4 °C at 760 mmHg
• Flash Point: 107.7°C
• PSA: 58.11000
• Density: 1.372 g/cm³
• LogP: 3.03990
• Sensitive.: Stench
• Water Solubility.: Insoluble in water.
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 205.01730486
• Heavy Atom Count: 13
• Complexity: 202

Purity/Quality:

98% ^*data from raw suppliers

3-(Trifluoromethyl)thiobenzamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 20/21/22-43-36-22
• Safety Statements: 22-36/37/39-36/37-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=S)N

Technology Process of 3-(Trifluoromethyl)thiobenzamide

There total 3 articles about 3-(Trifluoromethyl)thiobenzamide 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: 97.5%

3-trifluoromethylbenzonitrile (368-77-4) → 3-(trifluoromethyl)benzothioamide (53515-17-6)

Guidance literature:

With pyridine; hydrogen sulfide; triethylamine; at 20 ℃;

DOI:10.1016/S0014-827X(99)00060-9

Reference yield: 79.0%

3-trifluoromethylbenzamide (1801-10-1) → 3-(trifluoromethyl)benzothioamide (53515-17-6)

Guidance literature:

With P₂S₅/alumina; In tetrahydrofuran; at 60 ℃; for 0.333333h; Microwave irradiation;

DOI:10.1002/chem.201301011

Reference yield:

→ 3-(trifluoromethyl)benzothioamide (53515-17-6)

Guidance literature:

aus dem entspr. Nitril;

DOI:10.1021/jm00257a010

upstream raw materials:

3-trifluoromethylbenzonitrile

3-trifluoromethylbenzamide

Downstream raw materials:

4-methyl-2-[3-(trifluoromethyl)phenyl]thiazole-5-carboxylic acid ethyl ester

2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbaldehyde

2-(3-trifluoromethylphenyl)-4-hydroxymethylthiazole

3-trifluoromethylbenzonitrile

Refernces

• 1、 Li, Zheng,Qiu, Qianqian,Xu, Xue,Wang, Xuekun,Jiao, Lei,Su, Xin,Pan, Miaobo,Huang, Wenlong,Qian, Hai. "Design, synthesis and Structure-activity relationship studies of new thiazole-based free fatty acid receptor 1 agonists for the treatment of type 2 diabetes". supporting information. p. 246 - 257. Retrieved 2016/03/08.
• 2、 Sierra, Michael L.,Beneton, Véronique,Boullay, Anne-Bénédict,Boyer, Thierry,Brewster, Andrew G.,Donche, Frédéric,Forest, Marie-Claire,Fouchet, Marie-Hélène,Gellibert, Fran?oise J.,Grillot, Didier A.,Lambert, Millard H.,Laroze, Alain,Le Grumelec, Christelle,Linget, Jean Michel,Montana, Valerie G.,Nguyen, Van-Loc,Nicodème, Edwige,Patel, Vipul,Penfornis, Annie,Pineau, Olivier,Pohin, Danig,Potvain, Florent,Poulain, Géraldine,Ruault, Cécile Bertho,Saunders, Michael,Toum, Jér?me,Xu, H. Eric,Xu, Robert X.,Pianetti, Pascal M.. "Substituted 2-[(4-aminomethyl)phenoxy]-2-methylpropionic acid PPARα agonists. 1. Discovery of a novel series of potent HDLc raising agents". . p. 685 - 695. Retrieved 2007/10/03.