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

• ChemBase ID: 43169
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: n1(nccc1)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C10H10N2O/c13-8-9-2-4-10(5-3-9)12-7-1-6-11-12/h1-7,13H,8H2
• InChIKey: MMGMLIHSHFKRDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-pyrazol-1-yl)phenyl]methanol
• IUPAC Traditional name: [4-(pyrazol-1-yl)phenyl]methanol
• Synonyms: [4-(1H-Pyrazol-1-yl)phenyl]methanol; 4-(1H-Pyrazol-1-yl)benzyl alcohol; (4-Pyrazol-1-yl-phenyl)methanol; [4-(1H-Pyrazol-1-yl)phenyl]methanol

Database IDs

• CAS Number: 143426-49-7
• MDL Number: MFCD02682057
• PubChem SID: 162047932
• PubChem CID: 2776480

CALCULATED PROPERTIES

• Acid pKa: 15.085996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2916574
• LogD (pH = 7.4): 1.2917138
• Log P: 1.2917145
• Molar Refractivity: 51.2356 cm^3
• Polarizability: 19.865997 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87 °C; 85-86°C; 85-87°C; 91 - 92°C
• Hydrophobicity(logP): 1.158

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%