2-(5-nitropyridin-2-yl)benzoic acid

• ChemBase ID: 43752
• Molecular Formular: C12H8N2O4
• Molecular Mass: 244.20292
• Monoisotopic Mass: 244.04840675
• SMILES: c1c(c(ccc1)c1ncc(cc1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)c1ccccc1C(=O)O
• InChI: InChI=1S/C12H8N2O4/c15-12(16)10-4-2-1-3-9(10)11-6-5-8(7-13-11)14(17)18/h1-7H,(H,15,16)
• InChIKey: LZILLRBYDMYDGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-nitropyridin-2-yl)benzoic acid
• IUPAC Traditional name: 2-(5-nitropyridin-2-yl)benzoic acid
• Synonyms: 2-(5-Nitro-2-pyridinyl)benzenecarboxylic acid

Database IDs

• CAS Number: 1048912-81-7
• MDL Number: MFCD11100218
• PubChem SID: 162048515
• PubChem CID: 18626011

CALCULATED PROPERTIES

• Acid pKa: 3.3969886
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29558864
• LogD (pH = 7.4): -1.0175041
• Log P: 2.3862162
• Molar Refractivity: 63.2462 cm^3
• Polarizability: 24.587135 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214 °C; 212-214°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%