4-(4-nitrophenyl)phenol

• ChemBase ID: 10727
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: c1(ccc(cc1)[N+](=O)[O-])c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H9NO3/c14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15)16/h1-8,14H
• InChIKey: ZNDJDQOECGBUNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitrophenyl)phenol
• IUPAC Traditional name: 4-(4-nitrophenyl)phenol
• Synonyms: 4-Hydroxy-4'-nitrobiphenyl

Database IDs

• CAS Number: 3916-44-7
• MDL Number: MFCD00047742
• PubChem SID: 160974034
• PubChem CID: 138078

CALCULATED PROPERTIES

• Acid pKa: 9.312764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2568235
• LogD (pH = 7.4): 3.2516448
• Log P: 3.25689
• Molar Refractivity: 60.4998 cm^3
• Polarizability: 23.730734 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%