2-amino-3-nitrobenzoic acid

• ChemBase ID: 18478
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: C(=O)(c1c(c(ccc1)[N+](=O)[O-])N)O
• Canonical SMILES: OC(=O)c1cccc(c1N)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,8H2,(H,10,11)
• InChIKey: JJPIVRWTAGQTPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-nitrobenzoic acid
• IUPAC Traditional name: 2-amino-3-nitrobenzoic acid
• Synonyms: 2-Amino-3-nitrobenzoic acid; 2-Amino-3-nitrobenzoic acid; 3-Nitroanthranilic Acid; NSC 1162; 2-Carboxy-6-nitroaniline; 2-Amino-3-carboxynitrobenzene; 2-氨基-3-硝基苯甲酸; 2-氨基-3-硝基苯甲酸d

Database IDs

• CAS Number: 606-18-8
• MDL Number: MFCD00024261
• PubChem SID: 160981785
• PubChem CID: 219633

CALCULATED PROPERTIES

• Acid pKa: 4.019664
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5512731
• LogD (pH = 7.4): -1.1057959
• Log P: 2.041887
• Molar Refractivity: 44.3351 cm^3
• Polarizability: 15.831684 Å^3
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: 183-200°C (dec.); 207 - 211°C; 207-211 °C; 207-211°C; 210-212°C
• Hydrophobicity(logP): 1.716

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%; 97%; 98%
• Linear Formula: O2NC6H3(NH2)CO2H

DETAILS

Sigma Aldrich - 663476

Packaging
1, 10 g in glass bottle