3-(1H-pyrazol-1-yl)phenol

• ChemBase ID: 273888
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: n1(nccc1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)n1cccn1
• InChI: InChI=1S/C9H8N2O/c12-9-4-1-3-8(7-9)11-6-2-5-10-11/h1-7,12H
• InChIKey: QOOFOEXDLXLCEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-yl)phenol
• IUPAC Traditional name: 3-(pyrazol-1-yl)phenol
• Synonyms: 3-(1H-pyrazol-1-yl)phenol

Database IDs

• MDL Number: MFCD19686219
• PubChem SID: 164329798
• PubChem CID: 54592959

CALCULATED PROPERTIES

• Acid pKa: 9.994129
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7554281
• LogD (pH = 7.4): 1.7544004
• Log P: 1.755499
• Molar Refractivity: 46.4006 cm^3
• Polarizability: 18.012865 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.963

Product Information

• Purity: 95%