5-hydroxy-2-nitrobenzoic acid

• ChemBase ID: 84605
• Molecular Formular: C7H5NO5
• Molecular Mass: 183.1183
• Monoisotopic Mass: 183.01677227
• SMILES: [N+](=O)(c1ccc(cc1C(=O)O)O)[O-]
• Canonical SMILES: Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C7H5NO5/c9-4-1-2-6(8(12)13)5(3-4)7(10)11/h1-3,9H,(H,10,11)
• InChIKey: BUHKQTKKZAXSMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-nitrobenzoic acid
• IUPAC Traditional name: 5-hydroxy-2-nitrobenzoic acid
• Synonyms: 5-Hydroxy-2-nitrobenzoic acid; 5-Hydroxy-2-nitrobenzoic acid; 5-羟基-2硝基苯甲酸

Database IDs

• CAS Number: 610-37-7
• MDL Number: MFCD00017566
• PubChem SID: 162071721
• PubChem CID: 11882

CALCULATED PROPERTIES

• Acid pKa: 1.3875448
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.170603
• LogD (pH = 7.4): -2.688961
• Log P: 1.2672476
• Molar Refractivity: 41.6156 cm^3
• Polarizability: 15.351216 Å^3
• Polar Surface Area: 100.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-171°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%; 99%