3-(3-nitrophenyl)phenol

• ChemBase ID: 290656
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: Oc1cc(c2cccc([N+](=O)[O-])c2)ccc1
• Canonical SMILES: Oc1cccc(c1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H9NO3/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1-8,14H
• InChIKey: WNJTYKRGWYTCCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 136539-67-8
• PubChem SID: 180676187
• PubChem CID: 15743437

CALCULATED PROPERTIES

• Acid pKa: 9.060417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2567713
• LogD (pH = 7.4): 3.2475567
• Log P: 3.25689
• Molar Refractivity: 59.4956 cm^3
• Polarizability: 23.732952 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%