{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}methanol

• ChemBase ID: 43233
• Molecular Formular: C10H10ClN3O
• Molecular Mass: 223.6589
• Monoisotopic Mass: 223.05123964
• SMILES: n1nc(cn1Cc1ccc(Cl)cc1)CO
• Canonical SMILES: OCc1nnn(c1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C10H10ClN3O/c11-9-3-1-8(2-4-9)5-14-6-10(7-15)12-13-14/h1-4,6,15H,5,7H2
• InChIKey: FVPOCGKSCYFCLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}methanol
• IUPAC Traditional name: {1-[(4-chlorophenyl)methyl]-1,2,3-triazol-4-yl}methanol
• Synonyms: [1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]methanol; 1-(4-Chlorobenzyl)-4-(hydroxymethyl)-1H-1,2,3-triazole; [1-(4-Chlorobenzyl)-1H-1,2,3-triazol-4-yl]methanol

Database IDs

• MDL Number: MFCD09607909
• PubChem SID: 162047996
• PubChem CID: 18523548

CALCULATED PROPERTIES

• Polarizability: 21.970423 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.900956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.662869
• LogD (pH = 7.4): 1.6628698
• Log P: 1.6628699
• Molar Refractivity: 69.0295 cm^3

PROPERTIES

Physical Property

• Melting Point: 87 - 89 °C; 87-89°C

Safety Information

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

Product Information

• Purity: >95%