(3-phenyl-1H-pyrazol-5-yl)methanol

• ChemBase ID: 45322
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c1([nH]nc(c1)CO)c1ccccc1
• Canonical SMILES: OCc1cc([nH]n1)c1ccccc1
• InChI: InChI=1S/C10H10N2O/c13-7-9-6-10(12-11-9)8-4-2-1-3-5-8/h1-6,13H,7H2,(H,11,12)
• InChIKey: QWRIGBFLNPXQDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenyl-1H-pyrazol-5-yl)methanol; (5-phenyl-1H-pyrazol-3-yl)methanol
• IUPAC Traditional name: (5-phenyl-2H-pyrazol-3-yl)methanol; (5-phenyl-1H-pyrazol-3-yl)methanol
• Synonyms: (3-phenyl-1H-pyrazol-5-yl)methanol; (5-Phenyl-1H-pyrazol-3-yl)methanol

Database IDs

• CAS Number: 179057-19-3
• MDL Number: MFCD11046186
• PubChem SID: 162050085
• PubChem CID: 11389680

CALCULATED PROPERTIES

• Acid pKa: 13.196198
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4630392
• LogD (pH = 7.4): 1.4631552
• Log P: 1.4631568
• Molar Refractivity: 51.203 cm^3
• Polarizability: 20.566198 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.301

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%