4-Fluoro-3-nitrobenzoyl chloride

Base Information

• Chemical Name: 4-Fluoro-3-nitrobenzoyl chloride
• CAS No.: 400-94-2
• Molecular Formula: C7H3ClFNO3
• Molecular Weight: 203.557
• Hs Code.: 2916399090
• European Community (EC) Number: 676-294-5
• DSSTox Substance ID: DTXSID40382599
• Wikidata: Q72494702
• Mol file: 400-94-2.mol

Synonyms:4-fluoro-3-nitrobenzoyl chloride;400-94-2;3-NITRO-4-FLUOROBENZOYL CHLORIDE;C7H3ClFNO3;4-fluoro-3-nitro-benzoyl Chloride;CK1091;SCHEMBL1251888;4-fluoro-3-nitrobenzoylchloride;4-fluoro-5-nitrobenzoyl chloride;DTXSID40382599;OJNVFOHHRJZBEG-UHFFFAOYSA-N;3-nitro-4-fluoro benzoyl chloride;MFCD07368701;AKOS015891438;AS-45824;FT-0692246;A824913

Chemical Property of 4-Fluoro-3-nitrobenzoyl chloride

Chemical Property:

• Vapor Pressure: 0.00357mmHg at 25°C
• Melting Point: 25-27.5 °C
• Refractive Index: 1.566
• Boiling Point: 281.4 °C at 760 mmHg
• Flash Point: 124 °C
• PSA: 62.89000
• Density: 1.543 g/cm³
• LogP: 2.63610
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 202.9785488
• Heavy Atom Count: 13
• Complexity: 230

Purity/Quality:

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

4-Fluoro-3-nitrobenzoylChloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)Cl)[N+](=O)[O-])F

Technology Process of 4-Fluoro-3-nitrobenzoyl chloride

There total 6 articles about 4-Fluoro-3-nitrobenzoyl 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-nitro-4-fluorobenzoic acid (453-71-4) → 4-fluoro-3-nitrobenzoyl chloride (400-94-2)

Guidance literature:

With thionyl chloride; In 1,2-dichloro-ethane; at 80 ℃; for 12 - 16h; Product distribution / selectivity;

Reference yield:

oxalyl dichloride (79-37-8) + 3-nitro-4-fluorobenzoic acid (453-71-4) → 4-fluoro-3-nitrobenzoyl chloride (400-94-2)

Guidance literature:

N,N-dimethyl-formamide; In dichloromethane;

Reference yield:

4-Fluorobenzoic acid (456-22-4) → 4-fluoro-3-nitrobenzoyl chloride (400-94-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 88 percent / KNO₃; conc. H₂SO₄ / 20 °C

2: oxalyl chloride; DMF / CH₂Cl₂ / 20 °C

With oxalyl dichloride; sulfuric acid; potassium nitrate; N,N-dimethyl-formamide; In dichloromethane;

DOI:10.1021/jm0205090

upstream raw materials:

3-nitro-4-fluorobenzoic acid

4-Fluor-5-nitrophenylchloroform

4-Fluorobenzoic acid

4-fluoro-1-trichloromethylbenzene

Downstream raw materials:

4-fluoro-3-nitro-benzoic acid-(3-diethylamino-propylester); hydrochloride

4-fluoro-3-nitro-benzoic acid-(2-dipropylamino-ethyl ester); hydrochloride

4-amino-3-nitrobenzamide

4-fluoro-3-nitrobenzamide

Refernces

• 1、 Lillich, Felix F.,Willems, Sabine,Ni, Xiaomin,Kilu, Whitney,Borkowsky, Carmen,Brodsky, Mirko,Kramer, Jan S.,Brunst, Steffen,Hernandez-Olmos, Victor,Heering, Jan,Schierle, Simone,Kestner, Roxane-I.,Mayser, Franziska M.,Helmst?dter, Moritz,G?bel, Tamara,Weizel, Lilia,Namgaladze, Dmitry,Kaiser, Astrid,Steinhilber, Dieter,Pfeilschifter, Waltraud,Kahnt, Astrid S.,Proschak, Anna,Chaikuad, Apirat,Knapp, Stefan,Merk, Daniel,Proschak, Ewgenij. "Structure-Based Design of Dual Partial Peroxisome Proliferator-Activated Receptor γagonists/Soluble Epoxide Hydrolase Inhibitors". supporting information. p. 17259 - 17276. Retrieved 2021/12/09.
• 2、 -. "Preparation method of 3-acetylindole BRPF1 inhibitor and use of 3-acetylindole BRPF1 inhibitor". Page/Page column 0094;0095; 0276-0278. . Retrieved 2020/03/03.