1-(2-chloroethyl)-1H-1,2,3-triazole

• ChemBase ID: 815672
• Molecular Formular: C4H6ClN3
• Molecular Mass: 131.56354
• Monoisotopic Mass: 131.02502489
• SMILES: n1(nncc1)CCCl
• Canonical SMILES: ClCCn1ccnn1
• InChI: InChI=1S/C4H6ClN3/c5-1-3-8-4-2-6-7-8/h2,4H,1,3H2
• InChIKey: NHZHGQPHZURUDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-(2-chloroethyl)-1,2,3-triazole
• Synonyms: 1-(2-chloroethyl)-1H-1,2,3-triazole

Database IDs

• CAS Number: 70501-79-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.68471235
• LogD (pH = 7.4): 0.6847198
• Log P: 0.68471986
• Molar Refractivity: 42.6617 cm^3
• Polarizability: 11.774066 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%