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

• ChemBase ID: 811437
• Molecular Formular: C8H6BrN3
• Molecular Mass: 224.05734
• Monoisotopic Mass: 222.97450921
• SMILES: [nH]1nnc(c1)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)c1c[nH]nn1
• InChI: InChI=1S/C8H6BrN3/c9-7-3-1-2-6(4-7)8-5-10-12-11-8/h1-5H,(H,10,11,12)
• InChIKey: BKJXSQXZIOTRTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 10.060362
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6983693
• LogD (pH = 7.4): 2.697441
• Log P: 2.6983824
• Molar Refractivity: 50.4894 cm^3
• Polarizability: 19.946077 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%