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

• ChemBase ID: 815671
• Molecular Formular: C4H6BrN3
• Molecular Mass: 176.01454
• Monoisotopic Mass: 174.97450921
• SMILES: n1(nncc1)CCBr
• Canonical SMILES: BrCCn1ccnn1
• InChI: InChI=1S/C4H6BrN3/c5-1-3-8-4-2-6-7-8/h2,4H,1,3H2
• InChIKey: QWLGWYIJLZUOKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1083172-01-3

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.87021506
• Log P: 0.8702151
• Molar Refractivity: 45.6452 cm^3
• Polarizability: 12.809697 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8702076

PROPERTIES

Product Information

• Purity: 98%