2-Fluoro-3-(trifluoromethyl)benzoyl chloride

Base Information

• Chemical Name: 2-Fluoro-3-(trifluoromethyl)benzoyl chloride
• CAS No.: 208173-19-7
• Molecular Formula: C8H3ClF4O
• Molecular Weight: 226.558
• Hs Code.: 29163990
• European Community (EC) Number: 632-655-9
• DSSTox Substance ID: DTXSID70372140
• Nikkaji Number: J3.213.698B
• Wikidata: Q72477377
• Mol file: 208173-19-7.mol

Synonyms:2-Fluoro-3-(trifluoromethyl)benzoyl chloride;208173-19-7;2-fluoro-3-trifluoromethylbenzoyl chloride;2-fluoro-3-(trifluoromethyl)benzoylchloride;2-fluoro-3(trifluoromethyl)benzoyl chloride;2-fluoro-3-trifluoromethyl-benzoyl chloride;2-fluoro-3-(trifluoromethyl)-benzoyl chloride;Benzoyl chloride, 2-fluoro-3-(trifluoromethyl)-;alpha,alpha,alpha,2-Tetrafluoro-m-toluoyl Chloride;SCHEMBL283643;DTXSID70372140;CK1096;MFCD00061154;AKOS015853282;2-fluoro-3-trifluoromethylbenzoylchloride;PS-10735;2-fluoro-3-trifluoromethyl benzoyl chloride;2-fluoro-3-tirfluoromethane benzoyl chloride;A4528;F0762;FT-0612312;2-Fluoro-3-(trifluoromethyl)benzoic acid chloride;2-Fluoro-3-(trifluoromethyl)benzoyl chloride, 98%;J-013645

Chemical Property of 2-Fluoro-3-(trifluoromethyl)benzoyl chloride

Chemical Property:

• Vapor Pressure: 0.288mmHg at 25°C
• Refractive Index: n20/D 1.472(lit.)
• Boiling Point: 202.8 °C at 760 mmHg
• Flash Point: 76.4 °C
• PSA: 17.07000
• Density: 1.457 g/cm³
• LogP: 3.22350
• Storage Temp.: Inert atmosphere,Room Temperature
• Sensitive.: Moisture Sensitive
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 225.9808551
• Heavy Atom Count: 14
• Complexity: 228

Purity/Quality:

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

2-Fluoro-3-(trifluoromethyl)benzoyl Chloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 23-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 2-Fluoro-3-(trifluoromethyl)benzoyl chloride

There total 3 articles about 2-Fluoro-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: 99.0%

2-fluoro-3-(trifluoromethyl)benzoic acid (115029-22-6) → 2-fluoro-3-trifluoromethylbenzoyl chloride (208173-19-7)

Guidance literature:

With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 20 ℃; for 1.5h; Inert atmosphere;

Reference yield:

1-fluoro-2-trifluoromethylbenzene (392-85-8) → 2-fluoro-3-trifluoromethylbenzoyl chloride (208173-19-7)

Guidance literature:

Multi-step reaction with 2 steps

1.1: lithium diisopropyl amide / tetrahydrofuran / 0.67 h / -80 °C / Inert atmosphere

1.2: 2 h / Inert atmosphere

2.1: thionyl chloride / 3 h / 90 °C

With thionyl chloride; lithium diisopropyl amide; In tetrahydrofuran;

Reference yield:

→ 2-fluoro-3-trifluoromethylbenzoyl chloride (208173-19-7)

Guidance literature:

With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; for 4h;

upstream raw materials:

2-fluoro-3-(trifluoromethyl)benzoic acid

1-fluoro-2-trifluoromethylbenzene

Downstream raw materials:

N-[3-tert-butyl-1-(cyclobutylmethyl)-1H-pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide

N-[3-tert-butyl-1-(cyclopentylmethyl)-1H-pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide

N-[3-tert-butyl-1-(2-ethoxyethyl)-1H-pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide

N-{3-tert-butyl-1-[2-(1-methylethoxy)ethyl]-1H-pyrazol-5-yl}-2-fluoro-3-(trifluoromethyl)benzamide

Refernces

• 1、 Chrovian, Christa C.,Soyode-Johnson, Akinola,Peterson, Alexander A.,Gelin, Christine F.,Deng, Xiaohu,Dvorak, Curt A.,Carruthers, Nicholas I.,Lord, Brian,Fraser, Ian,Aluisio, Leah,Coe, Kevin J.,Scott, Brian,Koudriakova, Tatiana,Schoetens, Freddy,Sepassi, Kia,Gallacher, David J.,Bhattacharya, Anindya,Letavic, Michael A.. "A Dipolar Cycloaddition Reaction to Access 6-Methyl-4,5,6,7-tetrahydro-1H-[1,2,3]triazolo[4,5-c]pyridines Enables the Discovery Synthesis and Preclinical Profiling of a P2X7 Antagonist Clinical Candidate". supporting information. p. 207 - 223. Retrieved 2018/02/10.
• 2、 Zhang, Chun-Hui,Chen, Kai,Jiao, Yan,Li, Lin-Li,Li, Ya-Ping,Zhang, Rong-Jie,Zheng, Ming-Wu,Zhong, Lei,Huang, Shen-Zhen,Song, Chun-Li,Lin, Wan-Ting,Yang, Jiao,Xiang, Rong,Peng, Bing,Han, Jun-Hong,Lu, Guang-Wen,Wei, Yu-Quan,Yang, Sheng-Yong. "From Lead to Drug Candidate: Optimization of 3-(Phenylethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine Derivatives as Agents for the Treatment of Triple Negative Breast Cancer". supporting information. p. 9788 - 9805. Retrieved 2016/11/19.