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

• ChemBase ID: 43228
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1nc(cn1Cc1ccccc1)CO
• Canonical SMILES: OCc1nnn(c1)Cc1ccccc1
• InChI: InChI=1S/C10H11N3O/c14-8-10-7-13(12-11-10)6-9-4-2-1-3-5-9/h1-5,7,14H,6,8H2
• InChIKey: SXNXKULRKDCYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzyl-1H-1,2,3-triazol-4-yl)methanol
• IUPAC Traditional name: (1-benzyl-1,2,3-triazol-4-yl)methanol
• Synonyms: (1-Benzyl-1H-1,2,3-triazol-4-yl)methanol; 1-Benzyl-4-(hydroxymethyl)-1H-1,2,3-triazole; (1-Benzyl-1H-1,2,3-triazol-4-yl)methanol

Database IDs

• CAS Number: 28798-81-4
• MDL Number: MFCD09607905
• PubChem SID: 162047991
• PubChem CID: 11651290

CALCULATED PROPERTIES

• Acid pKa: 13.900956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0588243
• LogD (pH = 7.4): 1.0588251
• Log P: 1.0588253
• Molar Refractivity: 64.2247 cm^3
• Polarizability: 20.071304 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76 °C; 74-76°C

Safety Information

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

Product Information

• Purity: >95%; >97%