3-hydroxy-2-nitrobenzoic acid

• ChemBase ID: 68482
• Molecular Formular: C7H5NO5
• Molecular Mass: 183.1183
• Monoisotopic Mass: 183.01677227
• SMILES: C(=O)(c1c(c(ccc1)O)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1c(O)cccc1C(=O)O
• InChI: InChI=1S/C7H5NO5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H,(H,10,11)
• InChIKey: KPDBKQKRDJPBRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-nitrobenzoic acid
• IUPAC Traditional name: 3-hydroxy-2-nitrobenzoic acid
• Synonyms: 3-Hydroxy-2-nitrobenzoic acid; 3-Hydroxy-2-nitrobenzoic acid; 3-羟基-2-硝基苯甲酸

Database IDs

• CAS Number: 602-00-6
• MDL Number: MFCD00017003
• Beilstein Number: 2372248
• PubChem SID: 162034213
• PubChem CID: 293291

CALCULATED PROPERTIES

• Acid pKa: 1.4389812
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1734433
• LogD (pH = 7.4): -2.9775875
• Log P: 1.2672476
• Molar Refractivity: 41.6156 cm^3
• Polarizability: 15.354307 Å^3
• Polar Surface Area: 100.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-181°C

Safety Information

• Storage Warning: 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%; 98+%