2-amino-4-nitrobenzoic acid

• ChemBase ID: 10647
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: c1c(cc(c(c1)C(=O)O)N)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1ccc(cc1N)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)
• InChIKey: UEALKTCRMBVTFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-nitrobenzoic acid
• IUPAC Traditional name: 2-amino-4-nitrobenzoic acid
• Synonyms: 4-Nitroanthranilic acid; 4-Nitroanthranilic Acid; 2-Amino-4-nitrobenzoic acid; 4-Nitroanthranilic acid; 2-Amino-4-nitrobenzoic acid 98+%; 4-硝基邻氨基苯甲酸

Database IDs

• CAS Number: 619-17-0
• EC Number: 210-583-5
• MDL Number: MFCD00007262
• PubChem SID: 160973954; 24864028
• PubChem CID: 12076

CALCULATED PROPERTIES

• Acid pKa: 3.7879078
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3283231
• LogD (pH = 7.4): -1.8789061
• Log P: 1.391887
• Molar Refractivity: 44.3351 cm^3
• Polarizability: 15.830378 Å^3
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C; 257 °C (dec.)(lit.); 268°C(dec)
• Hydrophobicity(logP): 1.406

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: CB3675000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%; 95%; 95+%
• Grade: technical grade
• Linear Formula: O2NC6H3-2-(NH2)CO2H

DETAILS

Sigma Aldrich - 385468

Packaging
25 g in poly bottle
5 g in glass bottle