4-Methyl-3-(trifluoromethyl)benzoyl chloride

Base Information

• Chemical Name: 4-Methyl-3-(trifluoromethyl)benzoyl chloride
• CAS No.: 261952-11-8
• Molecular Formula: C9H6 Cl F3 O
• Molecular Weight: 222.594
• Hs Code.: 2916399090
• European Community (EC) Number: 803-401-6
• DSSTox Substance ID: DTXSID50379612
• Wikidata: Q82169493
• Mol file: 261952-11-8.mol

Synonyms:4-Methyl-3-(trifluoromethyl)benzoyl chloride;261952-11-8;4-Methyl-3-(trifluoromethyl)benzoylchloride;benzoyl chloride, 4-methyl-3-(trifluoromethyl)-;SCHEMBL2891169;DTXSID50379612;MFCD01631602;AKOS015956015;PS-10743;FT-0740576;J-016317;4-methyl-3-(trifluoromethyl)benzoyl chloride, AldrichCPR

Chemical Property of 4-Methyl-3-(trifluoromethyl)benzoyl chloride

Chemical Property:

• Vapor Pressure: 0.0666mmHg at 25°C
• Refractive Index: 1.471
• Boiling Point: 230.2°C at 760 mmHg
• Flash Point: 93°C
• PSA: 17.07000
• Density: 1.343g/cm³
• LogP: 3.39280
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 222.0059270
• Heavy Atom Count: 14
• Complexity: 227

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Methyl-3-(trifluoromethyl)benzoylChloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)C(=O)Cl)C(F)(F)F

Technology Process of 4-Methyl-3-(trifluoromethyl)benzoyl chloride

There total 1 articles about 4-Methyl-3-(trifluoromethyl)benzoyl chloride 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:

4-methyl-3-(trifluoromethyl)benzoic acid (261952-01-6) → 4-methyl-3-(trifluoromethyl)benzoyl chloride (261952-11-8)

Guidance literature:

With thionyl chloride; for 2h; Reflux;

DOI:10.1021/acs.jmedchem.6b00943

Reference yield: 87.0%

4-methyl-3-(trifluoromethyl)benzoyl chloride (261952-11-8) + N,O-dimethylhydroxylamine*hydrochloride (6638-79-5) → N-methoxy-N,4-dimethyl-3-(trifluoromethyl)benzamide (1173793-77-5)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 20h;

Reference yield: 64.8%

4-methyl-3-(trifluoromethyl)benzoyl chloride (261952-11-8) + [1-(N,N-dimethylamino)cyclohex-1-yl]methylamine hydrochloride (41921-99-7) → 3-(trifluoromethyl)-N-{[1-(dimethylamino)cyclohexyl]methyl}-4-methylbenzamide

Guidance literature:

[1-(N,N-dimethylamino)cyclohex-1-yl]methylamine hydrochloride; With triethylamine; In diethyl ether; for 0.25h;

4-methyl-3-(trifluoromethyl)benzoyl chloride; In diethyl ether; at 20 ℃; for 6h;

DOI:10.1021/acs.jmedchem.0c00683

upstream raw materials:

4-methyl-3-(trifluoromethyl)benzoic acid

Downstream raw materials:

ethyl 7-(3-{[4-methyl-3-(trifluoromethyl)benzoyl]amino}phenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

N-methoxy-N,4-dimethyl-3-(trifluoromethyl)benzamide

4-methyl-3-(trifluoromethyl)benzamide

Refernces

• 1、 Liang, Qianmao,Chen, Yongfei,Yu, Kailin,Chen, Cheng,Zhang, Shouxiang,Wang, Aoli,Wang, Wei,Wu, Hong,Liu, Xiaochuan,Wang, Beilei,Wang, Li,Hu, Zhenquan,Wang, Wenchao,Ren, Tao,Zhang, Shanchun,Liu, Qingsong,Yun, Cai-Hong,Liu, Jing. "Discovery of N-(3-(5-((3-acrylamido-4-(morpholine-4-carbonyl)phenyl)amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl)-4-(tert-butyl)benzamide (CHMFL-BTK-01) as a highly selective irreversible Bruton's tyrosine kinase (BTK) inhibitor". . p. 107 - 125. Retrieved 2017/03/21.