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

• ChemBase ID: 51792
• Molecular Formular: C4H7Cl2N3
• Molecular Mass: 168.02448
• Monoisotopic Mass: 167.0017026
• SMILES: n1c(nn(c1)C)CCl.Cl
• Canonical SMILES: ClCc1ncn(n1)C.Cl
• InChI: InChI=1S/C4H6ClN3.ClH/c1-8-3-6-4(2-5)7-8;/h3H,2H2,1H3;1H
• InChIKey: KISIDCUHOLGEPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 135206-76-7
• MDL Number: MFCD09701417
• PubChem SID: 162056555
• PubChem CID: 22506927

CALCULATED PROPERTIES

• Log P: 0.7324736
• Molar Refractivity: 43.5131 cm^3
• Polarizability: 11.769735 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.73242086
• LogD (pH = 7.4): 0.73247296

PROPERTIES

Physical Property

• Melting Point: 69 - 70 °C; 69-70°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%