3,4,5-Trifluorobenzoyl chloride

Base Information

• Chemical Name: 3,4,5-Trifluorobenzoyl chloride
• CAS No.: 177787-26-7
• Molecular Formula: C7H2 Cl F3 O
• Molecular Weight: 194.54
• Hs Code.: 2916399090
• European Community (EC) Number: 623-691-6,671-453-5
• DSSTox Substance ID: DTXSID60938991
• Nikkaji Number: J3.588.010K
• Wikidata: Q72510959
• Mol file: 177787-26-7.mol

Synonyms:3,4,5-Trifluorobenzoyl chloride;177787-26-7;3,4,5-trifluorobenzoylchloride;17787-26-7;Benzoyl chloride, 3,4,5-trifluoro-;3 4 5-TRIFLUOROBENZOYL CHLORIDE 97;starbld0001660;SCHEMBL193908;DTXSID60938991;YRUNCQNKZIQTEO-UHFFFAOYSA-N;MFCD00083526;3,4,5-Trifluorobenzoic acid chloride;AKOS009159221;3,4,5-Trifluorobenzoyl chloride, 97%;PS-10696;FT-0614142;FT-0693210;J3.588.010K;D94577;7-(5-amino-5-carboxyvaleramido)cephalosporanicacid;A812297;J-011327

Chemical Property of 3,4,5-Trifluorobenzoyl chloride

Chemical Property:

• Vapor Pressure: 0.722mmHg at 25°C
• Melting Point: 122-123℃
• Refractive Index: n20/D 1.4900(lit.)
• Boiling Point: 184.7°Cat760mmHg
• Flash Point: 65.5°C
• PSA: 17.07000
• Density: 1.514g/cm³
• LogP: 2.48290
• Storage Temp.: Inert atmosphere,Room Temperature
• Sensitive.: Lachrymatory
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 193.9746269
• Heavy Atom Count: 12
• Complexity: 176

Purity/Quality:

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

3,4,5-Trifluorobenzoyl chloride ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1F)F)F)C(=O)Cl
• Uses: 3,4,5-Trifluorobenzoyl chloride may be used as one of the reactant to synthesize 3,4,5-trifluoro-N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-pyridin-2-ylbenzamide.

Technology Process of 3,4,5-Trifluorobenzoyl chloride

There total 3 articles about 3,4,5-Trifluorobenzoyl 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:

3,4,5-trifluorobenzoic acid (121602-93-5,255875-61-7) → 3,4,5-trifluorobenzoyl chloride (177787-26-7)

Guidance literature:

With thionyl chloride; N,N-dimethyl-formamide; In dichloromethane; for 1h; Heating / reflux;

Reference yield:

oxalyl dichloride (79-37-8) + 3,4,5-trifluorobenzoic acid (121602-93-5,255875-61-7) → 3,4,5-trifluorobenzoyl chloride (177787-26-7)

Guidance literature:

N,N-dimethyl-formamide; In dichloromethane;

Reference yield:

methyl 3,4,5-trifluorobenzoate (773873-72-6) → 3,4,5-trifluorobenzoyl chloride (177787-26-7)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium hydroxide / methanol; water / 2 h / Reflux

2: thionyl chloride / 2 h / Reflux

With thionyl chloride; sodium hydroxide; In methanol; water;

DOI:10.1016/j.ejmech.2017.02.044

upstream raw materials:

3,4,5-trifluorobenzoic acid

oxalyl dichloride

methyl 3,4,5-trifluorobenzoate

Downstream raw materials:

3,4,5-trifluoro-N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-pyridin-2-ylbenzamide

3-(ethoxycarbonyl)-5-(3',4',5'-trifluorophenyl)-1,2,4-oxadiazole

5-(3',4',5'-trifluorophenyl)-1,2,4-oxadiazole-3-carboxamide

5-(3',5'-difluoro-4'-(morpholin-N-yl)phenyl)-1,2,4-oxadiazole-3-carboxamide

Refernces

• 1、 Eissa, Ibrahim H.,Mohammad, Haroon,Qassem, Omar A.,Younis, Waleed,Abdelghany, Tamer M.,Elshafeey, Ahmed,Abd Rabo Moustafa, Mahmoud M.,Seleem, Mohamed N.,Mayhoub, Abdelrahman S.. "Diphenylurea derivatives for combating methicillin- and vancomycin-resistant Staphylococcus aureus". supporting information. p. 73 - 85. Retrieved 2017/03/02.
• 2、 -. "2-ACYLAMINOTHIAZOLE DERIVATIVE OR SALT THEREOF". Page 22. . Retrieved 2010/02/08.