[2-(4-nitrophenyl)phenyl]methanol

• ChemBase ID: 43280
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1cc(ccc1[N+](=O)[O-])c1ccccc1CO
• Canonical SMILES: OCc1ccccc1c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H11NO3/c15-9-11-3-1-2-4-13(11)10-5-7-12(8-6-10)14(16)17/h1-8,15H,9H2
• InChIKey: ACWFQKHPKYZHDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-nitrophenyl)phenyl]methanol
• IUPAC Traditional name: [2-(4-nitrophenyl)phenyl]methanol
• Synonyms: (4'-Nitro[1,1'-biphenyl]-2-yl)methanol

Database IDs

• MDL Number: MFCD10758069
• PubChem SID: 162048043
• PubChem CID: 258122

CALCULATED PROPERTIES

• Acid pKa: 15.139323
• 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: 25.587574 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121 °C; 119-121°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%