4-(chloromethyl)-1-methyl-1H-1,2,3-triazole hydrochloride

• ChemBase ID: 244361
• Molecular Formular: C4H7Cl2N3
• Molecular Mass: 168.02448
• Monoisotopic Mass: 167.0017026
• SMILES: n1nc(cn1C)CCl.Cl
• Canonical SMILES: Cn1cc(nn1)CCl.Cl
• InChI: InChI=1S/C4H6ClN3.ClH/c1-8-3-4(2-5)6-7-8;/h3H,2H2,1H3;1H
• InChIKey: RQFSVVQAZHHIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628511
• PubChem SID: 164300271
• PubChem CID: 22321555

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.68894225
• LogD (pH = 7.4): 0.688944
• Log P: 0.688944
• Molar Refractivity: 42.6631 cm^3
• Polarizability: 11.772899 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.032

Product Information

• Purity: 95%