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

• ChemBase ID: 275246
• Molecular Formular: C9H5BrClN3O2
• Molecular Mass: 302.5119
• Monoisotopic Mass: 300.9253661
• SMILES: n1(nnc(c1)C(=O)O)c1c(cc(cc1)Br)Cl
• Canonical SMILES: Brc1ccc(c(c1)Cl)n1nnc(c1)C(=O)O
• InChI: InChI=1S/C9H5BrClN3O2/c10-5-1-2-8(6(11)3-5)14-4-7(9(15)16)12-13-14/h1-4H,(H,15,16)
• InChIKey: NTHKMFBVJIGCKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11644680
• PubChem SID: 164331156
• PubChem CID: 43347403

CALCULATED PROPERTIES

• Acid pKa: 3.0162928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6466082
• LogD (pH = 7.4): -0.37822104
• Log P: 3.094419
• Molar Refractivity: 62.0885 cm^3
• Polarizability: 23.8114 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 3.403

Product Information

• Purity: 95%