3-Bromo-2-chlorobenzoic acid

Base Information

• Chemical Name: 3-Bromo-2-chlorobenzoic acid
• CAS No.: 56961-27-4
• Molecular Formula: C7H4BrClO2
• Molecular Weight: 235.465
• Hs Code.: 2916399090
• European Community (EC) Number: 611-434-0
• DSSTox Substance ID: DTXSID80275017
• Nikkaji Number: J813.254B
• Wikidata: Q72452415
• Mol file: 56961-27-4.mol

Synonyms:3-bromo-2-chlorobenzoic acid;56961-27-4;2-Chloro-3-bromobenzoic acid;MFCD01569399;3-Bromo-2-chlorobenzoicacid;3-bromo-2-chloro-benzoic Acid;SCHEMBL156051;DTXSID80275017;Benzoic acid, 3-bromo-2-chloro-;CL8067;AKOS015889368;CS-W005002;SS-4589;AC-28708;SY024817;FT-0658984;EN300-86387;A831259;Z1258974854

Chemical Property of 3-Bromo-2-chlorobenzoic acid

Chemical Property:

• Vapor Pressure: 4.44E-05mmHg at 25°C
• Melting Point: 168-169℃
• Boiling Point: 336.3oC at 760 mmHg
• PKA: 2.50±0.25(Predicted)
• Flash Point: 157.2oC
• PSA: 37.30000
• Density: 1.809g/cm3
• LogP: 2.80070
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.8
• 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:

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

3-Bromo-2-chlorobenzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Bromo-2-chlorobenzoic acid

There total 9 articles about 3-Bromo-2-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: 55.0%

2-bromo-1-chlorobenzene (694-80-4) + carbon dioxide (124-38-9,18923-20-1) → 3-bromo-2-chloro-benzoic acid (56961-27-4)

Guidance literature:

With lithium diisopropyl amide; In tetrahydrofuran; hexane; -78 deg C, 30 min; -78 to 5 deg C;

Reference yield: 49.0%

1-bromo-2-chloro-3-methyl-benzene (97329-43-6) → 3-bromo-2-chloro-benzoic acid (56961-27-4)

Guidance literature:

With potassium permanganate; In water; for 24h; Reflux;

DOI:10.1021/jm900450n

Reference yield: 43.0%

m-bromobenzoic acid (585-76-2) → 3-bromo-2-chloro-benzoic acid (56961-27-4)

Guidance literature:

m-bromobenzoic acid; With 2,2,6,6-tetramethylpiperidinyl-lithium; In tetrahydrofuran; at -50 ℃; for 1h;

With hexachloroethane; In tetrahydrofuran; at -50 - 20 ℃; Further stages.;

DOI:10.1021/jo026514t

upstream raw materials:

ortho-chlorobenzoic acid

1-bromo-2-chloro-3-methyl-benzene

2,3-dibromobenzoic acid

2-bromo-1-chlorobenzene

Downstream raw materials:

1-(3-bromo-2-chlorophenyl)ethan-1-one

methyl 3-bromo-2-chlorobenzoate

3-(5-formylfuran-2-yl)-2-chlorobenzoic acid

Refernces

• 1、 -. "THE USE OF SELECTIVE P2X7 RECEPTOR ANTAGONISTS". Page/Page column 59. . Retrieved 2008/06/13.
• 2、 Mongin, Florence,Schlosser, Manfred. "The acidifying effects of chlorine and bromine: Little difference". . p. 1559 - 1562. Retrieved 2007/10/03.