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

• ChemBase ID: 256244
• Molecular Formular: C9H6BrN3O2
• Molecular Mass: 268.06684
• Monoisotopic Mass: 266.96433845
• SMILES: c1(nnn(c1)c1ccc(cc1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)n1nnc(c1)C(=O)O
• InChI: InChI=1S/C9H6BrN3O2/c10-6-1-3-7(4-2-6)13-5-8(9(14)15)11-12-13/h1-5H,(H,14,15)
• InChIKey: XTICDBQCZOQKSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686820
• PubChem SID: 164312154
• PubChem CID: 28819452

CALCULATED PROPERTIES

• Polarizability: 21.811874 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.0164394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.04269528
• LogD (pH = 7.4): -0.982248
• Log P: 2.4903743
• Molar Refractivity: 57.2837 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.683

Product Information

• Purity: 95%; 98%