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

• ChemBase ID: 814138
• Molecular Formular: C8H6BrN3
• Molecular Mass: 224.05734
• Monoisotopic Mass: 222.97450921
• SMILES: n1(nncc1)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)n1nncc1
• InChI: InChI=1S/C8H6BrN3/c9-7-2-1-3-8(6-7)12-5-4-10-11-12/h1-6H
• InChIKey: JGBNOFBRGMEHBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 85862-62-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4469364
• LogD (pH = 7.4): 2.4469411
• Log P: 2.4469411
• Molar Refractivity: 50.3995 cm^3
• Polarizability: 19.309038 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%