(2-nitrophenyl)(pyridin-3-yl)methanol

• ChemBase ID: 245904
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: [N+](=O)(c1c(C(c2cnccc2)O)cccc1)[O-]
• Canonical SMILES: OC(c1ccccc1[N+](=O)[O-])c1cccnc1
• InChI: InChI=1S/C12H10N2O3/c15-12(9-4-3-7-13-8-9)10-5-1-2-6-11(10)14(16)17/h1-8,12,15H
• InChIKey: ILBZRJIMVDYIQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-nitrophenyl)(pyridin-3-yl)methanol
• IUPAC Traditional name: (2-nitrophenyl)(pyridin-3-yl)methanol
• Synonyms: (2-nitrophenyl)(pyridin-3-yl)methanol

Database IDs

• PubChem SID: 164301814
• PubChem CID: 12725124

CALCULATED PROPERTIES

• Acid pKa: 13.0223255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6590149
• LogD (pH = 7.4): 1.711721
• Log P: 1.712448
• Molar Refractivity: 62.3245 cm^3
• Polarizability: 23.347084 Å^3
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 0.618

Product Information

• Purity: 95%