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

• ChemBase ID: 255489
• Molecular Formular: C10H6F3N3O2
• Molecular Mass: 257.1687496
• Monoisotopic Mass: 257.04121111
• SMILES: n1(nnc(c1)C(=O)O)c1c(C(F)(F)F)cccc1
• Canonical SMILES: OC(=O)c1nnn(c1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C10H6F3N3O2/c11-10(12,13)6-3-1-2-4-8(6)16-5-7(9(17)18)14-15-16/h1-5H,(H,17,18)
• InChIKey: UBEKXLWMTSODOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971602
• PubChem SID: 164311399
• PubChem CID: 25572585

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.016386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15174316
• LogD (pH = 7.4): -0.87315863
• Log P: 2.5994701
• Molar Refractivity: 55.6346 cm^3
• Polarizability: 20.219528 Å^3
• Polar Surface Area: 68.01 Å^2

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.839

Product Information

• Purity: 95%