4-(chloromethyl)-1-(4-chlorophenyl)-1H-1,2,3-triazole

• ChemBase ID: 236482
• Molecular Formular: C9H7Cl2N3
• Molecular Mass: 228.07798
• Monoisotopic Mass: 227.0017026
• SMILES: n1n(cc(n1)CCl)c1ccc(cc1)Cl
• Canonical SMILES: ClCc1nnn(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H7Cl2N3/c10-5-8-6-14(13-12-8)9-3-1-7(11)2-4-9/h1-4,6H,5H2
• InChIKey: PJUZQOULZWELPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1-(4-chlorophenyl)-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(chloromethyl)-1-(4-chlorophenyl)-1,2,3-triazole
• Synonyms: 4-(chloromethyl)-1-(4-chlorophenyl)-1H-1,2,3-triazole

Database IDs

• MDL Number: MFCD16748035
• PubChem SID: 164292392
• PubChem CID: 13776861

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.950946
• LogD (pH = 7.4): 2.950947
• Log P: 2.950947
• Molar Refractivity: 56.9262 cm^3
• Polarizability: 22.070896 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 3.136

Product Information

• Purity: 95%