1-(4-bromophenyl)-1H-1,2,3-triazole

• ChemBase ID: 814139
• Molecular Formular: C8H6BrN3
• Molecular Mass: 224.05734
• Monoisotopic Mass: 222.97450921
• SMILES: n1(nncc1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)n1ccnn1
• InChI: InChI=1S/C8H6BrN3/c9-7-1-3-8(4-2-7)12-6-5-10-11-12/h1-6H
• InChIKey: NOWNHDWVMOQQTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20320-17-6

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: 19.30814 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%