2-Bromo-5-chlorobenzoic acid

Base Information

• Chemical Name: 2-Bromo-5-chlorobenzoic acid
• CAS No.: 21739-93-5
• Molecular Formula: C7H4BrClO2
• Molecular Weight: 235.465
• Hs Code.: 29163990
• European Community (EC) Number: 244-559-0
• NSC Number: 128879
• UNII: 78CLH7Z88F
• DSSTox Substance ID: DTXSID00176133
• Nikkaji Number: J225.427A
• Wikidata: Q72452406
• Mol file: 21739-93-5.mol

Synonyms:2-Bromo-5-chlorobenzoic acid;21739-93-5;Benzoic acid, 2-bromo-5-chloro-;5-chloro-2-bromobenzoic acid;6-Bromo-3-chlorobenzoic acid;2-Bromo-5-chloro-benzoic acid;78CLH7Z88F;MFCD00013982;NSC-128879;2-Bromo-5-chlorobenzoicAcid;NSC128879;UNII-78CLH7Z88F;SCHEMBL500072;DTXSID00176133;STR03485;EINECS 244-559-0;TD1170;2-Bromo-5-chlorobenzoic acid, 96%;AKOS000109273;AC-6546;NSC 128879;PB47756;PS-7657;NCGC00338533-01;SY013711;AM20050534;B3112;BB 0245931;CS-0020115;FT-0611475;EN300-31018;A20170;AB01330696-02;3-Chloro-6-bromobenzoic acid;2-Bromo-5-chlorobenz;W-107524;Z317098896

Chemical Property of 2-Bromo-5-chlorobenzoic acid

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.000148mmHg at 25°C
• Melting Point: 153-157 °C
• Boiling Point: 326.5 °C at 760 mmHg
• PKA: 2.48±0.10(Predicted)
• Flash Point: 151.3 °C
• PSA: 37.30000
• Density: 1.809 g/cm³
• LogP: 2.80070
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Insoluble in water
• XLogP3: 2.9
• 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

2-Bromo-5-chlorobenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,N,Xi
• Hazard Codes: Xn,N,Xi
• Statements: 22-50/53
• Safety Statements: 60-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Cl)C(=O)O)Br

Technology Process of 2-Bromo-5-chlorobenzoic acid

There total 8 articles about 2-Bromo-5-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: 87.4%

5-chloroanthranilic acid (635-21-2) → 2-bromo-5-chlorobenzoic acid (21739-93-5)

Guidance literature:

5-chloroanthranilic acid; With sulfuric acid; sodium nitrite; In water; at 0 ℃; for 0.5h;

With hydrogen bromide; copper(I) bromide; In water; at 0 - 90 ℃; for 11.5h;

Reference yield: 20.0%

bromochlorobenzene (106-39-8) + carbon dioxide (124-38-9,18923-20-1) → 2-bromo-5-chlorobenzoic acid (21739-93-5) + 5-bromo-2-chlorobenzoic acid (21739-92-4)

Guidance literature:

With lithium diisopropyl amide; In tetrahydrofuran; at -100 ℃;

DOI:10.1016/S0040-4039(97)00131-7

Reference yield:

2-bromo-3-chlorobenzoic acid (56961-26-3) → 2-bromo-5-chlorobenzoic acid (21739-93-5)

Guidance literature:

With hydrogenchloride; In methanol;

upstream raw materials:

5-chloro-2-nitrobenzoic acid

2-bromo-5-chlorotoluene

bromochlorobenzene

carbon dioxide

Downstream raw materials:

2-bromo-5-chlorobenzyl alcohol

5-chloro-1,3-dihydro-2,1-benzoxaborol-1-ol

2-bromo-5-chloro-1-(methoxymethoxymethyl)benzene

2-bromo-5-chloro-N-methoxy-N-methylbenzamide

Refernces

• 1、 -. "Thrombin inhibitors". . . 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.