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

• ChemBase ID: 267858
• Molecular Formular: C9H6FN3O2
• Molecular Mass: 207.1612432
• Monoisotopic Mass: 207.04440467
• SMILES: c1(nnn(c1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)n1nnc(c1)C(=O)O
• InChI: InChI=1S/C9H6FN3O2/c10-6-1-3-7(4-2-6)13-5-8(9(14)15)11-12-13/h1-5H,(H,14,15)
• InChIKey: CCCIZOONJWEKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10696373
• PubChem SID: 164323768
• PubChem CID: 10798358

CALCULATED PROPERTIES

• Acid pKa: 3.0164392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.58335555
• LogD (pH = 7.4): -1.6082988
• Log P: 1.8643236
• Molar Refractivity: 49.8773 cm^3
• Polarizability: 18.641481 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.963

Product Information

• Purity: 95%; 98%