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

• ChemBase ID: 243095
• Molecular Formular: C9H7Cl2N3O
• Molecular Mass: 244.07738
• Monoisotopic Mass: 242.99661722
• SMILES: n1(nnc(c1)CO)c1c(c(Cl)ccc1)Cl
• Canonical SMILES: OCc1nnn(c1)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C9H7Cl2N3O/c10-7-2-1-3-8(9(7)11)14-4-6(5-15)12-13-14/h1-4,15H,5H2
• InChIKey: XECGMHCWQZHPNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16747695
• PubChem SID: 164299005
• PubChem CID: 62400338

CALCULATED PROPERTIES

• Acid pKa: 13.865323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2003994
• LogD (pH = 7.4): 2.2003999
• Log P: 2.2003999
• Molar Refractivity: 58.68 cm^3
• Polarizability: 22.836657 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.185

Product Information

• Purity: 95%