[4-(3-nitrophenyl)phenyl]methanol

• ChemBase ID: 43279
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1ccc(cc1c1ccc(cc1)CO)[N+](=O)[O-]
• Canonical SMILES: OCc1ccc(cc1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H11NO3/c15-9-10-4-6-11(7-5-10)12-2-1-3-13(8-12)14(16)17/h1-8,15H,9H2
• InChIKey: FDGVRKDIAKLYNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-nitrophenyl)phenyl]methanol
• IUPAC Traditional name: [4-(3-nitrophenyl)phenyl]methanol
• Synonyms: (3'-Nitro[1,1'-biphenyl]-4-yl)methanol

Database IDs

• CAS Number: 880158-11-2
• MDL Number: MFCD06803033
• PubChem SID: 162048042
• PubChem CID: 23005013

CALCULATED PROPERTIES

• Acid pKa: 14.989863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7931056
• LogD (pH = 7.4): 2.7931056
• Log P: 2.7931056
• Molar Refractivity: 65.3348 cm^3
• Polarizability: 25.585484 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86 °C; 84-86°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%