4-Amino-3-bromobenzoic acid

Base Information

• Chemical Name: 4-Amino-3-bromobenzoic acid
• CAS No.: 6311-37-1
• Molecular Formula: C7H6BrNO2
• Molecular Weight: 216.034
• Hs Code.: 29224999
• European Community (EC) Number: 627-791-0
• NSC Number: 43549
• DSSTox Substance ID: DTXSID60286040
• Nikkaji Number: J81.186F
• Wikidata: Q72438406
• ChEMBL ID: CHEMBL3278367
• Mol file: 6311-37-1.mol

Synonyms:4-Amino-3-bromobenzoic acid;6311-37-1;3-BROMO-4-AMINOBENZOIC ACID;Benzoic acid, 4-amino-3-bromo-;MFCD03407439;4-Amino-3-bromo-benzoic acid;4-Amino-3-bromobenzioc acid;4-AMINO-3-BROMOBENZOICACID;NSC43549;SCHEMBL1008508;CHEMBL3278367;DTXSID60286040;4-Amino-3-bromobenzoic acid, 97%;CK2231;NSC 43549;NSC-43549;AKOS005258692;CS-W008472;DS-2326;AC-28567;SY025536;TS-03081;AM20040911;FT-0653879;EN300-31121;AE-562/43286928;Z319214986;benzyl 4-((tert-butoxycarbonyl)amino)piperazine-1-carboxylate

Chemical Property of 4-Amino-3-bromobenzoic acid

Chemical Property:

• Appearance/Colour: White to light yellow crystal powder
• Vapor Pressure: 4.42E-06mmHg at 25°C
• Melting Point: 211-215 °C
• Refractive Index: 1.672
• Boiling Point: 368.5 °C at 760 mmHg
• PKA: 4.47±0.10(Predicted)
• Flash Point: 176.7 °C
• PSA: 63.32000
• Density: 1.793 g/cm³
• LogP: 2.31070
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 214.95819
• Heavy Atom Count: 11
• Complexity: 163

Purity/Quality:

97% ^*data from raw suppliers

4-Amino-3-bromobenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi; Xn
• Hazard Codes: Xi,Xn
• Statements: 36-37/38-36/37/38-22
• Safety Statements: 26-37/39-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)O)Br)N
• Uses: 4-Amino-3-bromobenzoic acid is a useful research chemical.

Technology Process of 4-Amino-3-bromobenzoic acid

There total 5 articles about 4-Amino-3-bromobenzoic 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: 100.0%

methyl 4-amino-3-bromobenzoate (106896-49-5) → 4-amino-3-bromo-benzoic acid (6311-37-1)

Guidance literature:

With lithium hydroxide; water; In tetrahydrofuran;

Reference yield: 99.0%

4-amino-benzoic acid (150-13-0,159246-81-8,8014-65-1) → 4-amino-3-bromo-benzoic acid (6311-37-1)

Guidance literature:

4-amino-benzoic acid; With bromine; In tetrachloromethane; at 10 - 20 ℃; for 4h;

With potassium carbonate; In water;

DOI:10.1134/S1070427209090122

Reference yield:

4-amino-benzoic acid (150-13-0,159246-81-8,8014-65-1) → 4-amino-3-bromo-benzoic acid (6311-37-1) + 4-amino-3,5-dibromobenzoic acid (4123-72-2)

Guidance literature:

With N-Bromosuccinimide; 1-n-butyl-3-methylimidazolim bromide; for 0.0666667h; Ionic liquid;

DOI:10.1016/j.tetlet.2010.01.002

upstream raw materials:

3-bromo-4-acetamidobenzoic acid

4-amino-benzoic acid

hydrogen bromide

dihydrogen peroxide

Downstream raw materials:

N-(4-amino-3-bromobenzoyl)-(αS,γR)-γ-fluoroglutamic acid α,γ-diisopropyl ester

8-(3-iodo-phenyl)-quinoline-6-carboxylic acid

8-(3-nitro-phenyl)-quinoline-6-carboxylic acid