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

• ChemBase ID: 803131
• Molecular Formular: C9H6BrN3O
• Molecular Mass: 252.06744
• Monoisotopic Mass: 250.96942383
• SMILES: n1(nnc(c1)C=O)c1ccc(cc1)Br
• Canonical SMILES: O=Cc1nnn(c1)c1ccc(cc1)Br
• InChI: InChI=1S/C9H6BrN3O/c10-7-1-3-9(4-2-7)13-5-8(6-14)11-12-13/h1-6H
• InChIKey: BTQYPLKFLNXZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8339865
• LogD (pH = 7.4): 2.8339865
• Log P: 2.8339865
• Molar Refractivity: 56.5983 cm^3
• Polarizability: 21.275879 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%