[3-(1H-pyrazol-1-yl)phenyl]methanol

• ChemBase ID: 38162
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c1cnn(c1)c1cc(ccc1)CO
• Canonical SMILES: OCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C10H10N2O/c13-8-9-3-1-4-10(7-9)12-6-2-5-11-12/h1-7,13H,8H2
• InChIKey: VINVOQJANISHSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-pyrazol-1-yl)phenyl]methanol
• IUPAC Traditional name: [3-(pyrazol-1-yl)phenyl]methanol
• Synonyms: [3-(1H-Pyrazol-1-yl)phenyl]methanol; [3-(1H-Pyrazol-1-yl)phenyl]methanol; 3-(1H-Pyrazol-1-yl)benzyl alcohol 90%

Database IDs

• CAS Number: 864068-80-4
• MDL Number: MFCD06740322
• PubChem SID: 161001469
• PubChem CID: 7164580

CALCULATED PROPERTIES

• Acid pKa: 15.019676
• 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: 19.866356 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70°C
• Hydrophobicity(logP): 1.158

Safety Information

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

Product Information

• Purity: 90%; 95%