3,4-Difluorobenzoyl chloride

Base Information

• Chemical Name: 3,4-Difluorobenzoyl chloride
• CAS No.: 76903-88-3
• Molecular Formula: C7H3ClF2O
• Molecular Weight: 176.55
• Hs Code.: 29163900
• European Community (EC) Number: 278-570-7
• DSSTox Substance ID: DTXSID30227703
• Nikkaji Number: J309.332H
• Wikidata: Q72462588
• Mol file: 76903-88-3.mol

Synonyms:3,4-Difluorobenzoyl chloride;76903-88-3;3,4-difluorobenzoylchloride;Benzoyl chloride, 3,4-difluoro-;EINECS 278-570-7;3,4-Difluorobenzoyl Chloride 98%;3,4-DIFLUORO BENZOYL CHLORIDE;3,4 difluorobenzoylchloride;3,4-diflorobenzoyl chloride;3,4-difluorobezoyl chloride;3,4-diflourobenzoyl chloride;SCHEMBL192962;3,4-difluoro-benzoyl chloride;DTXSID30227703;RPQWXGVZELKOEU-UHFFFAOYSA-N;CS-M0979;3,4-Difluorobenzoyl chloride, 98%;BBL027768;MFCD00009930;STL374079;AKOS009157018;PS-10782;D2847;FT-0614283;A24198;F2190-0069

Chemical Property of 3,4-Difluorobenzoyl chloride

Chemical Property:

• Appearance/Colour: clear yellow liquid
• Vapor Pressure: 1.39mmHg at 25°C
• Melting Point: 53-54 °C
• Refractive Index: n20/D 1.5114(lit.)
• Boiling Point: 186.2 °C at 760 mmHg
• Flash Point: 78.3 °C
• PSA: 17.07000
• Density: 1.42 g/cm³
• LogP: 2.34380
• Sensitive.: Moisture Sensitive
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 175.9840487
• Heavy Atom Count: 11
• Complexity: 163

Purity/Quality:

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

3,4-Difluorobenzoyl Chloride ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)Cl)F)F
• Uses: 3,4-Difluorobenzoyl chloride may be used in chemical synthesis studies.

Technology Process of 3,4-Difluorobenzoyl chloride

There total 9 articles about 3,4-Difluorobenzoyl 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: 96.3%

3,4-Difluorobenzoic acid (455-86-7) → 3,4-difluorobenzoyl chloride (76903-88-3)

Guidance literature:

With thionyl chloride; N,N-dimethyl-formamide; at 70 - 80 ℃;

DOI:10.1080/10426509608046389

Reference yield: 85.0%

3,4-difluoro-N,N-dimethylbenzamide (871656-84-7) → 3,4-difluorobenzoyl chloride (76903-88-3)

Guidance literature:

With iodine; N,N-dimethyl-formamide; phosphorus trichloride; In 1,2-dichloro-ethane; at 100 ℃; for 12h; Schlenk technique; Sealed tube;

DOI:10.1002/ejoc.202100630

Reference yield:

1,2-difluoro-4-(trifluoromethyl)benzene (32137-19-2) → 3,4-difluorobenzoyl chloride (76903-88-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 86 percent / conc. sulfuric acid / 2 h / 80 °C

2: thionyl chloride / benzene / 2 h / Heating

With thionyl chloride; sulfuric acid; In benzene;

DOI:10.1016/S0022-1139(00)85002-2

upstream raw materials:

3,4-Difluorobenzoic acid

1,2-difluoro-4-(trifluoromethyl)benzene

1,2-dichloro-4-(trifluoromethyl)benzene

4-chlorotrichloromethylbenzene

Downstream raw materials:

diethyl 3,4-difluorobenzoylphosphonate

Dimethyl 1-(3,4-difluorobenzoyl)-2,2-dioxo-5-methyl-1H,3H-pyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate

2'-(3'',4''-difluorobenzoylmethyl)benzoic acid

2-[2'-hydroxy-2'-(3'',4''-difluorophenyl)ethyl]benzoic acid

Refernces

• 1、 Li, Fangshao,Wu, Xiaofang,Guo, Fengzhe,Tang, Zi-Long,Xiao, Jing. "One-step Conversion of Amides and Esters to Acid Chlorides with PCl3". supporting information. p. 4314 - 4317. Retrieved 2021/07/16.
• 2、 Abdullaha, Mohd,Bharate, Sandip B.,Nuthakki, Vijay K.. "Discovery of methoxy-naphthyl linked N-(1-benzylpiperidine) benzamide as a blood-brain permeable dual inhibitor of acetylcholinesterase and butyrylcholinesterase". . . Retrieved 2020/09/18.