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

• ChemBase ID: 41281
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1n(cc(n1)CO)c1ccccc1
• Canonical SMILES: OCc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C9H9N3O/c13-7-8-6-12(11-10-8)9-4-2-1-3-5-9/h1-6,13H,7H2
• InChIKey: UBFOXHGJGFQOFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 103755-58-4
• MDL Number: MFCD00100214
• PubChem SID: 162046044
• PubChem CID: 708707

CALCULATED PROPERTIES

• Acid pKa: 13.866648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99231
• LogD (pH = 7.4): 0.99231046
• Log P: 0.9923106
• Molar Refractivity: 49.0704 cm^3
• Polarizability: 18.980246 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C
• Hydrophobicity(logP): 0.651

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%