3-(4-nitrophenyl)phenol

• ChemBase ID: 812299
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: c1c(cc(cc1)c1ccc(cc1)[N+](=O)[O-])O
• Canonical SMILES: Oc1cccc(c1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H9NO3/c14-12-3-1-2-10(8-12)9-4-6-11(7-5-9)13(15)16/h1-8,14H
• InChIKey: KYLNRUUIOCCZPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)phenol
• IUPAC Traditional name: 3-(4-nitrophenyl)phenol
• Synonyms: 4'-NITRO-3-BIPHENYLOL

Database IDs

• CAS Number: 28023-89-4

CALCULATED PROPERTIES

• Acid pKa: 9.804128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2568686
• LogD (pH = 7.4): 3.255191
• Log P: 3.25689
• Molar Refractivity: 59.4956 cm^3
• Polarizability: 23.733591 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%