3-Bromo-4-fluorobenzoyl chloride

Base Information

• Chemical Name: 3-Bromo-4-fluorobenzoyl chloride
• CAS No.: 672-75-3
• Molecular Formula: C7H3 Br Cl F O
• Molecular Weight: 237.456
• Hs Code.: 2916399090
• European Community (EC) Number: 211-596-9
• DSSTox Substance ID: DTXSID90217483
• Nikkaji Number: J205.970C
• Wikidata: Q72455932
• Mol file: 672-75-3.mol

Synonyms:3-Bromo-4-fluorobenzoyl chloride;672-75-3;3-bromo-4-fluorobenzoylchloride;3-Bromo-4-fluoro-benzoyl chloride;EINECS 211-596-9;C7H3BrClFO;C7-H3-Br-Cl-F-O;SCHEMBL146573;DTXSID90217483;MFCD04972690;Benzoyl chloride, 3-bromo-4-fluoro-;AKOS015962377;AM61624;3-bromo-4-fluoro-benzoic acid chloride;PS-10772;FT-0632777;W-104723

Chemical Property of 3-Bromo-4-fluorobenzoyl chloride

Chemical Property:

• Vapor Pressure: 0.0351mmHg at 25°C
• Melting Point: 43-45 °C
• Boiling Point: 241.9 °C at 760 mmHg
• Flash Point: 100.1 °C
• PSA: 17.07000
• Density: 1.742 g/cm³
• LogP: 2.96720
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 235.90398
• Heavy Atom Count: 11
• Complexity: 165

Purity/Quality:

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

3-Bromo-4-fluorobenzoylChloride ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)Cl)Br)F

Technology Process of 3-Bromo-4-fluorobenzoyl chloride

There total 5 articles about 3-Bromo-4-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:

4-fluorobenzoyl chloride (403-43-0) → 3-bromo-4-fluorobenzoyl bromide (78239-66-4) + 3-bromo-4-fluorobenzoyl chloride (672-75-3)

Guidance literature:

Reference yield:

3-bromo-4-fluorobenzoic acid (1007-16-5) → 3-bromo-4-fluorobenzoyl chloride (672-75-3)

Guidance literature:

With thionyl chloride;

DOI:10.1139/v60-331

Reference yield:

3-bromo-4-fluorotoluene (452-62-0) → 3-bromo-4-fluorobenzoyl chloride (672-75-3)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. KMnO₄

2: SOCl₂

With potassium permanganate; thionyl chloride;

DOI:10.1139/v60-331

upstream raw materials:

3-bromo-4-fluorobenzoic acid

3-bromo-4-fluorotoluene

2-bromo-4-methyl-aniline; hydrochloride

4-fluorobenzoyl chloride

Downstream raw materials:

6-(3-bromo-4-fluoro-benzoyl)-4-methyl-3H-benzoxazol-2-one

6-(3-bromo-4-fluoro-benzoyl)-3,4-dimethyl-3H-benzoxazol-2-one

Refernces

• 1、 -. "Selective NK-3 receptor antagonist, preparation and application thereof". Paragraph 0223-0224; 0241-0242. . Retrieved 2020/11/09.
• 2、 -. "CGRP ANTAGONISTS". Page/Page column 88. . Retrieved 2011/04/18.