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

• ChemBase ID: 61866
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: n1(ncnc1)c1cc(c(cc1)CO)Cl
• Canonical SMILES: OCc1ccc(cc1Cl)n1cncn1
• InChI: InChI=1S/C9H8ClN3O/c10-9-3-8(2-1-7(9)4-14)13-6-11-5-12-13/h1-3,5-6,14H,4H2
• InChIKey: LXOKIKAKZYHCJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20921590
• PubChem SID: 162027605
• PubChem CID: 66545189

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.2091419
• LogD (pH = 7.4): 1.2092383
• Log P: 1.2092396
• Molar Refractivity: 55.2145 cm^3
• Polarizability: 20.868233 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.797829
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 141 - 144 °C; 141-144°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%