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

• ChemBase ID: 241305
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: n1(nnc(c1)CO)c1c(Cl)cccc1
• Canonical SMILES: OCc1nnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C9H8ClN3O/c10-8-3-1-2-4-9(8)13-5-7(6-14)11-12-13/h1-5,14H,6H2
• InChIKey: IWUAROCRGSEOMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11844967
• PubChem SID: 164297215
• PubChem CID: 53474091

CALCULATED PROPERTIES

• Acid pKa: 13.865367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5963547
• LogD (pH = 7.4): 1.5963551
• Log P: 1.5963553
• Molar Refractivity: 53.8752 cm^3
• Polarizability: 20.882404 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.536

Product Information

• Purity: 95%