(1-phenyl-1H-pyrazol-4-yl)methanol

• ChemBase ID: 57632
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: n1cc(cn1c1ccccc1)CO
• Canonical SMILES: OCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C10H10N2O/c13-8-9-6-11-12(7-9)10-4-2-1-3-5-10/h1-7,13H,8H2
• InChIKey: UCPVQFRIXFGLOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-phenyl-1H-pyrazol-4-yl)methanol
• IUPAC Traditional name: (1-phenylpyrazol-4-yl)methanol
• Synonyms: (1-Phenyl-1H-pyrazol-4-yl)methanol

Database IDs

• CAS Number: 70817-26-4
• MDL Number: MFCD00159595
• PubChem SID: 162062395
• PubChem CID: 822983

CALCULATED PROPERTIES

• Acid pKa: 14.571355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2916887
• LogD (pH = 7.4): 1.2917142
• Log P: 1.2917145
• Molar Refractivity: 51.2356 cm^3
• Polarizability: 19.86673 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 1.158

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%