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

• ChemBase ID: 243132
• Molecular Formular: C9H7ClFN3O
• Molecular Mass: 227.6227832
• Monoisotopic Mass: 227.02616776
• SMILES: n1(nnc(c1)CO)c1c(cc(cc1)F)Cl
• Canonical SMILES: OCc1nnn(c1)c1ccc(cc1Cl)F
• InChI: InChI=1S/C9H7ClFN3O/c10-8-3-6(11)1-2-9(8)14-4-7(5-15)12-13-14/h1-4,15H,5H2
• InChIKey: JCETWYTWTMGVHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16747684
• PubChem SID: 164299042
• PubChem CID: 62402015

CALCULATED PROPERTIES

• Acid pKa: 13.865364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7390566
• LogD (pH = 7.4): 1.7390571
• Log P: 1.7390572
• Molar Refractivity: 54.0916 cm^3
• Polarizability: 20.638336 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.735

Product Information

• Purity: 95%