4-(5-nitropyridin-2-yl)benzoic acid

• ChemBase ID: 41513
• Molecular Formular: C12H8N2O4
• Molecular Mass: 244.20292
• Monoisotopic Mass: 244.04840675
• SMILES: c1(cnc(cc1)c1ccc(cc1)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8N2O4/c15-12(16)9-3-1-8(2-4-9)11-6-5-10(7-13-11)14(17)18/h1-7H,(H,15,16)
• InChIKey: XYMUGROHPQPRST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-nitropyridin-2-yl)benzoic acid
• IUPAC Traditional name: 4-(5-nitropyridin-2-yl)benzoic acid
• Synonyms: 4-(5-Nitropyridin-2-yl)benzoic acid; 4-(5-Nitro-2-pyridinyl)benzenecarboxylic acid

Database IDs

• CAS Number: 223127-49-9
• MDL Number: MFCD05864816
• PubChem SID: 162046276
• PubChem CID: 22730272

CALCULATED PROPERTIES

• Acid pKa: 3.917673
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7975359
• LogD (pH = 7.4): -0.8181628
• Log P: 2.3862162
• Molar Refractivity: 62.242 cm^3
• Polarizability: 24.58254 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 307 - 309 °C; 307-309°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%