4-(3-nitrophenyl)phenol

• ChemBase ID: 290657
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: Oc1ccc(c2cccc([N+](=O)[O-])c2)cc1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H9NO3/c14-12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(15)16/h1-8,14H
• InChIKey: UNJAJDWFIYUSJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-nitrophenyl)phenol
• IUPAC Traditional name: 4-(3-nitrophenyl)phenol
• Synonyms: 3'-Nitro-[1,1'-biphenyl]-4-ol

Database IDs

• CAS Number: 53059-30-6
• PubChem SID: 180676188
• PubChem CID: 12465087

CALCULATED PROPERTIES

• Polarizability: 23.730106 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.801742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2568686
• LogD (pH = 7.4): 3.2551818
• Log P: 3.25689
• Molar Refractivity: 59.4956 cm^3

PROPERTIES

Product Information

• Purity: 95+%