(2-phenyl-2H-1,2,3-triazol-4-yl)methanol

• ChemBase ID: 257968
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1(nc(cn1)CO)c1ccccc1
• Canonical SMILES: OCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C9H9N3O/c13-7-8-6-10-12(11-8)9-4-2-1-3-5-9/h1-6,13H,7H2
• InChIKey: FSQUEGQOOFGQGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenyl-2H-1,2,3-triazol-4-yl)methanol
• IUPAC Traditional name: (2-phenyl-1,2,3-triazol-4-yl)methanol
• Synonyms: (2-phenyl-2H-1,2,3-triazol-4-yl)methanol

Database IDs

• MDL Number: MFCD03763524
• PubChem SID: 164313878
• PubChem CID: 707096

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.51799977
• Log P: 0.518
• Molar Refractivity: 59.9613 cm^3
• Polarizability: 18.966496 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.680013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51799995

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 1.201

Product Information

• Purity: 95%