3-Bromo-4-chlorobenzoic acid

Base Information

• Chemical Name: 3-Bromo-4-chlorobenzoic acid
• CAS No.: 42860-10-6
• Molecular Formula: C7H4BrClO2
• Molecular Weight: 235.465
• Hs Code.: 2916399090
• European Community (EC) Number: 626-775-0
• DSSTox Substance ID: DTXSID90370784
• Nikkaji Number: J3.069.965C
• Wikidata: Q72452418
• Mol file: 42860-10-6.mol

Synonyms:3-Bromo-4-chlorobenzoic acid;42860-10-6;3-bromo-4-chloro-benzoic Acid;Benzoic acid, 3-bromo-4-chloro-;MFCD00079706;3-Bromo-4-chlorobenzoicAcid;SCHEMBL112432;DTXSID90370784;NLEPZGNUPNMRGF-UHFFFAOYSA-N;BBL100321;STL553950;3-Bromo-4-chlorobenzoic acid, 97%;AKOS000109281;CS-W019483;AC-26005;BP-10863;SY015480;TS-03315;AM20050556;B3308;BB 0245935;FT-0602610;A20172;EN300-113763;J-511915;Z1269180540

Chemical Property of 3-Bromo-4-chlorobenzoic acid

Chemical Property:

• Melting Point: 218-222 ºC
• Boiling Point: 347.4±27.0 °C(Predicted)
• PKA: 3.58±0.10(Predicted)
• PSA: 37.30000
• Density: 1.809±0.06 g/cm3(Predicted)
• LogP: 2.80070
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 233.90832
• Heavy Atom Count: 11
• Complexity: 163

Purity/Quality:

99% ^*data from raw suppliers

3-Bromo-4-chlorobenzoic Acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)O)Br)Cl
• Uses: 3-Bromo-4-chlorobenzoic acid can be synthesized via diazotization of 3-amino-4-chlorobenzoic acid followed by reaction with copper(I)bromide.

Technology Process of 3-Bromo-4-chlorobenzoic acid

There total 12 articles about 3-Bromo-4-chlorobenzoic acid 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: 30.0%

3-amino-4-chloro-benzoic acid (2840-28-0) → 3-bromo-4-chlorobenzoic acid (42860-10-6)

Guidance literature:

3-amino-4-chloro-benzoic acid; With hydrogenchloride; sodium nitrite; In water; at 0 ℃; for 5h;

With copper(I) bromide; In water; at 90 ℃; for 0.166667h;

DOI:10.1016/j.tet.2004.10.069

Reference yield:

para-chlorobenzoic acid (74-11-3) → 3-bromo-4-chlorobenzoic acid (42860-10-6)

Guidance literature:

With chlorosulphuric acid; bromine; sulfur; at 60 - 70 ℃;

Reference yield:

→ 3-bromo-4-chlorobenzoic acid (42860-10-6)

Guidance literature:

With alkaline aqueous potassium permanganate solution;

DOI:10.1021/jo01169a001

upstream raw materials:

3-bromo-4-chloro-benzaldehyde

2-bromo-1-chloro-4-ethylbenzene

para-chlorobenzoic acid

chlorosulfonic acid

Downstream raw materials:

3-bromo-4-chlorobenzoyl chloride

3-bromo-4-chloro-N-(3,5-dimethoxyphenyl)benzamide

C₁₆H₁₅BrClNO₂

tert-butyl 1-(3-amino-4-chlorobenzyl)cyclopropanecarboxylate

Refernces

• 1、 Banerjee, Amalendu,Banerjee, Gopal Chandra,Dutt, Sachchidananda,Banerjee, Santa (Mrs.),Samaddar, Haraprasad. "Use of Potassium Bromate: Bromination of Halobenzenes and Halobenzoic Acids". . p. 640 - 642. Retrieved 2007/10/02.