3-amino-5-nitrobenzoic acid

• ChemBase ID: 60196
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: c1c(cc(cc1C(=O)O)N)[N+](=O)[O-]
• Canonical SMILES: Nc1cc(cc(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,8H2,(H,10,11)
• InChIKey: ZNVHAQRPXAQKRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-nitrobenzoic acid
• IUPAC Traditional name: 3-amino-5-nitrobenzoic acid
• Synonyms: 3-Amino-5-nitrobenzoic acid; 3-Amino-5-nitrobenzoic acid 98%; 3-Amino-5-nitrobenzoic acid; 3-氨基-5-硝基苯甲酸

Database IDs

• CAS Number: 618-84-8
• EC Number: 000-000-0
• MDL Number: MFCD00017025
• Beilstein Number: 1457935
• PubChem SID: 162025937
• PubChem CID: 239342

CALCULATED PROPERTIES

• Acid pKa: 4.170228
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6054939
• LogD (pH = 7.4): -2.3119254
• Log P: 0.741887
• Molar Refractivity: 44.3351 cm^3
• Polarizability: 15.828813 Å^3
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C; 210-212°C; 214-218°C
• Hydrophobicity(logP): 1.033

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%