3-Amino-5-bromobenzoic acid

Base Information

• Chemical Name: 3-Amino-5-bromobenzoic acid
• CAS No.: 42237-85-4
• Molecular Formula: C7H6BrNO2
• Molecular Weight: 216.034
• Hs Code.: 2922499990
• European Community (EC) Number: 628-065-6
• DSSTox Substance ID: DTXSID20468724
• Nikkaji Number: J89.453B
• Wikidata: Q72438395
• Mol file: 42237-85-4.mol

Synonyms:3-Amino-5-bromobenzoic acid;42237-85-4;3-AMINO-5-BROMOBENZOICACID;MFCD00227745;3-amino-5-bromo-benzoic Acid;5-Amino-3-bromobenzoic acid;Benzoicacid,3-amino-5-bromo-;SCHEMBL1028516;DTXSID20468724;RQSXRGSPGHZKFT-UHFFFAOYSA-N;STR09568;3-BROMO-5-AMINOBENZOIC ACID;3-Amino-5-bromobenzoic acid, 97%;TD1097;5-AMINO-3-BROMO-BENZOIC ACID;AKOS008967838;3-amino-5-bromobenzene-carboxylic acid;AB04992;Benzoicacid pound not3-amino-5-bromo-;CS-W002536;AC-28551;SY025599;FT-0687114;EN300-100547;A848319;J-650243;Z57470132

Chemical Property of 3-Amino-5-bromobenzoic acid

Chemical Property:

• Melting Point: 217-221 °C
• Boiling Point: 342.4 °C at 760 mmHg
• PKA: 3.97±0.10(Predicted)
• Flash Point: 160.9 °C
• PSA: 63.32000
• Density: 1.793 g/cm³
• LogP: 2.31070
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: 1.6
• 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:

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

3-Amino-5-bromobenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1N)Br)C(=O)O

Technology Process of 3-Amino-5-bromobenzoic acid

There total 4 articles about 3-Amino-5-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: 94.0%

3-bromo-5-nitro-benzoic acid (6307-83-1) → 3-amino-5-bromobenzoic acid (42237-85-4)

Guidance literature:

3-bromo-5-nitro-benzoic acid; With hydrogenchloride; tin(ll) chloride; In ethanol; water; at 20 - 50 ℃;

With sodium hydroxide; In ethanol; water; at 20 ℃; pH=9;

With hydrogenchloride; In ethanol; water; pH=5;

Reference yield:

3-nitrobenzoic acid (121-92-6) → 3-amino-5-bromobenzoic acid (42237-85-4)

Guidance literature:

Multi-step reaction with 2 steps

1: Br₂; silver sulfate; H₂SO₄

2: Sn; HCl

With hydrogenchloride; tin; sulfuric acid; bromine; silver sulfate;

DOI:10.1039/b509917j

Reference yield:

3-bromo-5-acetylaminobenzoic acid (78238-11-6) → 3-amino-5-bromobenzoic acid (42237-85-4)

Guidance literature:

With hydrogenchloride;

upstream raw materials:

3-bromo-5-nitro-benzoic acid

3-bromo-5-acetylaminobenzoic acid

3-nitrobenzoic acid

N-(3-bromo-5-methylphenyl)acetamide

Downstream raw materials:

methyl 3-azido-5-bromobenzoate

Refernces

• 1、 -. "3-(5-Amino-6-oxo-1,6-dihydropyridazin-3-yl)-biphenyl derivatives as PDE4 inhibitors". Page/Page column 22-23. . Retrieved 2012/01/03.
• 2、 Mueller, Petra U.,Weber, Edwin,Rheinwald, Gerd,Seichter, Wilhelm. "Oligofunctional amphiphiles featuring geometric core group preorganization: Synthesis and study of Langmuir and Langmuir-Blodgett films". . p. 3757 - 3766. Retrieved 2007/10/03.