2-hydroxy-6-nitrobenzoic acid

• ChemBase ID: 289416
• Molecular Formular: C7H5NO5
• Molecular Mass: 183.1183
• Monoisotopic Mass: 183.01677227
• SMILES: OC(=O)c1c(O)cccc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1C(=O)O)O
• InChI: InChI=1S/C7H5NO5/c9-5-3-1-2-4(8(12)13)6(5)7(10)11/h1-3,9H,(H,10,11)
• InChIKey: QICHZWUWPVMQTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-nitrobenzoic acid
• IUPAC Traditional name: 2-hydroxy-6-nitrobenzoic acid
• Synonyms: 2-Hydroxy-6-nitrobenzoic acid

Database IDs

• CAS Number: 601-99-0
• MDL Number: MFCD00031281
• PubChem SID: 180674947
• PubChem CID: 14943903

CALCULATED PROPERTIES

• Acid pKa: 0.39107242
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6009341
• LogD (pH = 7.4): -1.6120907
• Log P: 1.9172475
• Molar Refractivity: 41.6156 cm^3
• Polarizability: 15.353772 Å^3
• Polar Surface Area: 100.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%