4-Anilino-3-nitrobenzoic acid

Base Information

• Chemical Name: 4-Anilino-3-nitrobenzoic acid
• CAS No.: 16927-49-4
• Molecular Formula: C13H10 N2 O4
• Molecular Weight: 258.233
• Hs Code.: 2922499990
• DSSTox Substance ID: DTXSID40396914
• Nikkaji Number: J304.625G
• ChEMBL ID: CHEMBL237296
• Mol file: 16927-49-4.mol

Synonyms:4-anilino-3-nitrobenzoic acid;16927-49-4;3-nitro-4-(phenylamino)benzoic acid;4-ANILINO-3-NITROBENZOICACID;Oprea1_851763;CHEMBL237296;F2158-0870;SCHEMBL2338616;DTXSID40396914;3-nitro-4-phenylaminobenzoic acid;UGUUCNPLYAGMNG-UHFFFAOYSA-N;4-Phenylamino-3-nitrobenzoic acid;3-nitro-4-(phenylazaniumyl)benzoate;3-Nitro-4-phenylamino-benzoic Acid;BBL003745;MFCD00437310;STK095928;3-Nitro-4-(phenylamino)-benzoic acid;AKOS000215624;SB81949;NCGC00335924-01;VS-01414;CS-0233014;FT-0681528;EN300-13010;AB01103106-03;J-512962;Z55982605

Chemical Property of 4-Anilino-3-nitrobenzoic acid

Chemical Property:

• Vapor Pressure: 9.98E-09mmHg at 25°C
• Boiling Point: 445.7°C at 760 mmHg
• Flash Point: 223.4°C
• PSA: 95.15000
• LogP: 3.63280
• Storage Temp.: 2-8°C
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 258.06405680
• Heavy Atom Count: 19
• Complexity: 336

Purity/Quality:

98%min ^*data from raw suppliers

4-Anilino-3-nitrobenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)NC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

Technology Process of 4-Anilino-3-nitrobenzoic acid

There total 7 articles about 4-Anilino-3-nitrobenzoic 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%

3-nitro-4-fluorobenzoic acid (453-71-4) + aniline (62-53-3) → 2-nitrodiphenylamine-4-carboxylic acid (16927-49-4)

Guidance literature:

3-nitro-4-fluorobenzoic acid; aniline; In ethanol; for 16h; Reflux;

With hydrogenchloride; In ethanol; water;

Reference yield: 94.0%

aniline (62-53-3) + 4-chloro-3-nitrobenzoate (96-99-1) → 2-nitrodiphenylamine-4-carboxylic acid (16927-49-4)

Guidance literature:

With potassium carbonate; In water; at 150 ℃; for 2h;

DOI:10.3184/174751912X13524831206251

Reference yield:

para-chlorobenzoic acid (74-11-3) → 2-nitrodiphenylamine-4-carboxylic acid (16927-49-4)

Guidance literature:

Multi-step reaction with 2 steps

1: nitric acid / 1 h / Heating

2: propan-1-ol / 12 h / Reflux

With nitric acid; In propan-1-ol;

upstream raw materials:

4-bromo-3-nitrobenzoic acid

aniline

3,4-dinitrobenzoic acid

3-nitro-4-fluorobenzoic acid

Downstream raw materials:

ethyl 3-nitro-4-(phenylamino)benzoate

3-amino-4-(phenylamino)benzoic acid

3-nitro-4-phenylaminobenzoic acid methyl ester

1-phenyl-1H-benzotriazole-5-carboxylic acid