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

• ChemBase ID: 41278
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: n1n(cc(n1)CO)c1ccc(cc1)Cl
• Canonical SMILES: OCc1nnn(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H8ClN3O/c10-7-1-3-9(4-2-7)13-5-8(6-14)11-12-13/h1-5,14H,6H2
• InChIKey: CAHIFLPAMJOAGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC Traditional name: [1-(4-chlorophenyl)-1,2,3-triazol-4-yl]methanol
• Synonyms: [1-(4-Chlorophenyl)-1H-1,2,3-triazol-4-yl]methanol; (1-(4-chlorophenyl)-1h-1,2,3-triazol-4-yl)methanol

Database IDs

• CAS Number: 133902-66-6
• MDL Number: MFCD00140928
• PubChem SID: 162046041
• PubChem CID: 2763878

CALCULATED PROPERTIES

• Acid pKa: 13.866647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5963546
• LogD (pH = 7.4): 1.5963551
• Log P: 1.5963553
• Molar Refractivity: 53.8752 cm^3
• Polarizability: 20.857924 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C; 147 - 149 °C; 147-149°C
• Hydrophobicity(logP): 1.536

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%