3-Fluorobenzoyl chloride

Base Information

• Chemical Name: 3-Fluorobenzoyl chloride
• CAS No.: 1711-07-5
• Molecular Formula: C7H4ClFO
• Molecular Weight: 158.56
• Hs Code.: 29163900
• European Community (EC) Number: 216-977-3
• NSC Number: 88315
• UNII: YP3X7K7SYB
• DSSTox Substance ID: DTXSID5061906
• Nikkaji Number: J143K
• Wikidata: Q72479235
• Mol file: 1711-07-5.mol

Synonyms:3-Fluorobenzoyl chloride;1711-07-5;Benzoyl chloride, 3-fluoro-;m-Fluorobenzoyl chloride;3-fluorobenzoylchloride;Benzoyl chloride, m-fluoro-;m-Fluorobenzoic acid chloride;MFCD00000670;3-fluorobenzoic acid chloride;YP3X7K7SYB;EINECS 216-977-3;NSC 88315;NSC-88315;m-fluorobenzoylchloride;3-Fluorobenzoxyl chloride;UNII-YP3X7K7SYB;3--fluorobenzoyl chloride;3-Fluoro-benzoyl chloride;meta-Fluorobenzoyl chloride;SCHEMBL103051;3-Fluorobenzoyl chloride, 98%;DTXSID5061906;3-fluoro-1-benzenecarbonyl chloride;AMY10415;NSC88315;AKOS000268754;3-fluorophenyl carboxylic acid chloride;PS-10797;SY006091;F0277;FT-0615723;EN300-90374;J-512545

Chemical Property of 3-Fluorobenzoyl chloride

Chemical Property:

• Appearance/Colour: colorless transparent liquid
• Vapor Pressure: 0mmHg at 25°C
• Melting Point: -30 °C(lit.)
• Refractive Index: n20/D 1.529(lit.)
• Boiling Point: 189.7 °C at 760 mmHg
• Flash Point: 82.2 °C
• PSA: 17.07000
• Density: 1.32 g/cm³
• LogP: 2.20470
• Storage Temp.: Store below +30°C.
• Sensitive.: Lachrymatory
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 157.9934706
• Heavy Atom Count: 10
• Complexity: 138

Purity/Quality:

99% ^*data from raw suppliers

3-Fluorobenzoyl chloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34-37-36/37-14
• Safety Statements: 26-36/37/39-45-28A-27

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)F)C(=O)Cl
• Uses: 3-Fluorobenzoyl chloride was used in synthesis of 4-[18F]fluoro-N-[2-[1-(2-methoxyphenyl)-1-piperazinyl]ethyl-N-2-pyridinyl-benzamide by radiosynthesis. It was also used as reagent in one-pot synthesis of N-(1,3-diphenyl-1H-pyrazol-5-yl)amides. It was used in three phase hollow fiber liquid-phase microextraction with in situ derivatization method coupled with HPLC-UV for the determination of metformin hydrochloride in biological fluids.

Technology Process of 3-Fluorobenzoyl chloride

There total 7 articles about 3-Fluorobenzoyl 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: 100.0%

3-fluorobenzoic acid (455-38-9) → 3-fluorobenzoyl chloride (1711-07-5)

Guidance literature:

3-fluorobenzoic acid; With N,N-dimethyl-formamide; In dichloromethane; at 0 ℃; for 0.0833333h;

With oxalyl dichloride; In dichloromethane; at 20 ℃; for 12h;

DOI:10.1021/jacs.0c13415

Reference yield: 91.0%

1-Fluoro-3-iodobenzene (1121-86-4) + 4-nitro-benzoyl chloride (122-04-3) → p-nitrobenzene iodide (636-98-6) + 3-fluorobenzoyl chloride (1711-07-5)

Guidance literature:

With (Xantphos)Pd(4-C₆H₄NO₂)(I); In benzene; at 90 ℃; for 20h; Sealed tube; Inert atmosphere;

DOI:10.1021/jacs.8b06605

Reference yield:

1-(m-fluorobenzoyl)-3-methylimidazolium chloride (93342-81-5) → 1-methyl-1H-imidazole (616-47-7) + 3-fluorobenzoyl chloride (1711-07-5)

Guidance literature:

In dichloromethane; at 25 ℃; Rate constant; Equilibrium constant;

upstream raw materials:

3-fluorobenzoic acid

1-(m-fluorobenzoyl)-3-methylimidazolium chloride

2-(4,5-Dihydro-1,3-oxazol-2-yl)aniline

1-Fluoro-3-iodobenzene

Downstream raw materials:

3-fluoro-benzoic acid-(2-piperidino-ethyl ester)

3-fluoro-benzoic acid o-anisidide

N-cyclohexyl-3-fluorobenzamide

4-fluoro-4'-methoxybenzophenone

Refernces

• 1、 Chen, Meihang,Lu, Daowang,Zhang, Xun,Chen, Meiyun,Dong, Changjun,Wang, Xian,Wu, Wenneng,Zhang, Guoping,Luo, Hairong. "Synthesis and biological activities of novel S-β-D-glucopyranoside derivatives of 1,2,4-triazole". . p. 679 - 684. Retrieved 2021.
• 2、 Alonso-Martínez, Francisco-Javier,Benito-Lama, Miguel,Dobiasová, Simona,Domínguez-álvarez, Enrique,Habibullah, Giyaullah,Kincses, Annamária,Nové, Márta,Salardón-Jiménez, Noemi,Sevilla-Hernández, Clotilde,Spengler, Gabriella,Szemerédi, Nikoletta,Viktorová, Jitka. "Cyano-and ketone-containing selenoesters as multi-target compounds against resistant cancers". . . Retrieved 2021/09/13.
• 3、 Wang, Hongwei,Gao, Sufan,Li, Jiaming,Ma, Xiaodong,Liu, Wandong,Qian, Shihu. "Hybrids of aurantiamide acetate and isopropylated genipin as potential anti-inflammatory agents: The design, synthesis, and biological evaluation". . p. 797 - 808. Retrieved 2020/12/03.