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

• ChemBase ID: 277405
• Molecular Formular: C9H6FN3O2
• Molecular Mass: 207.1612432
• Monoisotopic Mass: 207.04440467
• SMILES: n1(nc(cn1)C(=O)O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(n1)C(=O)O
• InChI: InChI=1S/C9H6FN3O2/c10-6-1-3-7(4-2-6)13-11-5-8(12-13)9(14)15/h1-5H,(H,14,15)
• InChIKey: NPFCLZUEJSRFSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11169394
• PubChem SID: 164333315
• PubChem CID: 28775006

CALCULATED PROPERTIES

• Acid pKa: 3.0121064
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.204835
• LogD (pH = 7.4): -2.3456516
• Log P: 1.2575
• Molar Refractivity: 60.7682 cm^3
• Polarizability: 18.630724 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 2.513

Product Information

• Purity: 95%