4-(3-nitropyridin-2-yl)benzoic acid

• ChemBase ID: 42847
• Molecular Formular: C12H8N2O4
• Molecular Mass: 244.20292
• Monoisotopic Mass: 244.04840675
• SMILES: c1cnc(c(c1)[N+](=O)[O-])c1ccc(cc1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cccnc1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H8N2O4/c15-12(16)9-5-3-8(4-6-9)11-10(14(17)18)2-1-7-13-11/h1-7H,(H,15,16)
• InChIKey: QQEXNJITHGFQCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-nitropyridin-2-yl)benzoic acid
• IUPAC Traditional name: 4-(3-nitropyridin-2-yl)benzoic acid
• Synonyms: 4-(3-Nitropyridin-2-yl)benzoic acid; 4-(3-Nitro-2-pyridinyl)benzenecarboxylic acid

Database IDs

• CAS Number: 847446-89-3
• MDL Number: MFCD08444023
• PubChem SID: 162047610
• PubChem CID: 18526115

CALCULATED PROPERTIES

• Acid pKa: 3.852167
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.73375505
• LogD (pH = 7.4): -0.8517432
• Log P: 2.3862162
• Molar Refractivity: 63.2462 cm^3
• Polarizability: 24.588829 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239 °C; 237-237°C; 237-239°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%