3,5-Di(trifluoromethyl)benzene-1-carbothioamide

Base Information

• Chemical Name: 3,5-Di(trifluoromethyl)benzene-1-carbothioamide
• CAS No.: 317319-15-6
• Molecular Formula: C9H5 F6 N S
• Molecular Weight: 273.202
• Hs Code.: 2930909090
• European Community (EC) Number: 679-104-9
• DSSTox Substance ID: DTXSID30384527
• Wikidata: Q82176733
• Mol file: 317319-15-6.mol

Synonyms:317319-15-6;3,5-bis(trifluoromethyl)benzothioamide;3,5-di(trifluoromethyl)benzene-1-carbothioamide;3,5-Bis(trifluoromethyl)thiobenzamide;3,5-bis(trifluoromethyl)benzenecarbothioamide;3,5-bis(trifluoromethyl)benzene-1-carbothioamide;MFCD00278692;Maybridge1_003450;3,5-di-(Trifluoromethyl)benzene-1-carbothioamide;SCHEMBL627496;HMS551E18;DTXSID30384527;CS-M3625;CCG-53807;3,5-bis-trifluoromethyl-thiobenzamide;AKOS005256370;CS-13077;FT-0644411;EN300-1938893;A820967;J-018521;SR-01000642949-1

Chemical Property of 3,5-Di(trifluoromethyl)benzene-1-carbothioamide

Chemical Property:

• Vapor Pressure: 0.0363mmHg at 25°C
• Melting Point: 113-115°C
• Refractive Index: 1.484
• Boiling Point: 241.2°Cat760mmHg
• PKA: 11.95±0.29(Predicted)
• Flash Point: 99.7°C
• PSA: 58.11000
• Density: 1.492g/cm³
• LogP: 4.05870
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 273.00468931
• Heavy Atom Count: 17
• Complexity: 275

Purity/Quality:

97% ^*data from raw suppliers

3,5-DI(TRIFLUOROMETHYL)BENZENE-1-CARBOTHIOAMIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C(=S)N

Technology Process of 3,5-Di(trifluoromethyl)benzene-1-carbothioamide

There total 2 articles about 3,5-Di(trifluoromethyl)benzene-1-carbothioamide 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: 98.0%

3,5-bis(trifluoromethyl)benzonitrile (27126-93-8) → 3,5-bis(trifluoromethyl)benzothioamide (317319-15-6)

Guidance literature:

3,5-bis(trifluoromethyl)benzonitrile; With sodium hydrogen sulfide monohydrate; In N,N-dimethyl-formamide; at 10 ℃; for 0.416667h; Inert atmosphere; Large scale;

With magnesium(II) chloride hexahydrate; In N,N-dimethyl-formamide; at 10 ℃; for 0.833333h; Reagent/catalyst; Temperature; Time; Large scale;

Reference yield:

→ 3,5-bis(trifluoromethyl)benzothioamide (317319-15-6)

Guidance literature:

Reference yield: 82.2%

formic acid (64-18-6) + 3,5-bis(trifluoromethyl)benzothioamide (317319-15-6) → 3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazole (1333154-10-1)

Guidance literature:

3,5-bis(trifluoromethyl)benzothioamide; With hydrazine hydrate; In N,N-dimethyl-formamide; at 10 ℃; for 2h; Inert atmosphere; Large scale;

formic acid; In N,N-dimethyl-formamide; at 0 - 100 ℃; for 13h; Temperature; Time; Large scale;

upstream raw materials:

3,5-bis(trifluoromethyl)benzonitrile

Downstream raw materials:

methyl 2-(2-(3,5-bis(trifluoromethyl)phenyl)thiazol-4-yl)acetate

3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazole

(Z)-isopropyl 3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylate

(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one