1-[4-bromo-2-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 246553
• Molecular Formular: C10H5BrF3N3O2
• Molecular Mass: 336.0648096
• Monoisotopic Mass: 334.95172308
• SMILES: n1(nnc(c1)C(=O)O)c1c(C(F)(F)F)cc(cc1)Br
• Canonical SMILES: Brc1ccc(c(c1)C(F)(F)F)n1nnc(c1)C(=O)O
• InChI: InChI=1S/C10H5BrF3N3O2/c11-5-1-2-8(6(3-5)10(12,13)14)17-4-7(9(18)19)15-16-17/h1-4H,(H,18,19)
• InChIKey: GQXSTESNVVWXOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-bromo-2-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-[4-bromo-2-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD12536527
• PubChem SID: 164302463
• PubChem CID: 54918713

CALCULATED PROPERTIES

• Acid pKa: 3.0163858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9204957
• LogD (pH = 7.4): -0.10440601
• Log P: 3.3682227
• Molar Refractivity: 63.2574 cm^3
• Polarizability: 23.36895 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 3.709

Product Information

• Purity: 95%