4-amino-3-nitrobenzoic acid

• ChemBase ID: 49255
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: [N+](=O)(c1cc(C(=O)O)ccc1N)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N)C(=O)O
• InChI: InChI=1S/C7H6N2O4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,8H2,(H,10,11)
• InChIKey: ZZNAYFWAXZJITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-nitrobenzoic acid
• IUPAC Traditional name: 4-amino-3-nitrobenzoic acid
• Synonyms: 4-Amino-3-nitrobenzoic acid; 4-Amino-3-nitrobenzoic acid; 4-Amino-3-nitro-benzoic acid; 4-氨基-3-硝基苯甲酸

Database IDs

• CAS Number: 1588-83-6
• EC Number: 216-453-4
• MDL Number: MFCD00017009
• Beilstein Number: 645206
• PubChem SID: 24854918; 162054018
• PubChem CID: 74115

CALCULATED PROPERTIES

• Acid pKa: 4.191514
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0651649
• LogD (pH = 7.4): -1.6473255
• Log P: 1.391887
• Molar Refractivity: 44.3351 cm^3
• Polarizability: 15.829878 Å^3
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280 °C (dec.)(lit.); 290 - 292°C; ca 290°C dec.
• Hydrophobicity(logP): 1.716

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: H2NC6H3(NO2)CO2H

DETAILS

Sigma Aldrich - 248118

Packaging
25 g in glass bottle