1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 31251
• Molecular Formular: C10H8FN3O2
• Molecular Mass: 221.1878232
• Monoisotopic Mass: 221.06005473
• SMILES: c1(nnn(c1C)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C10H8FN3O2/c1-6-9(10(15)16)12-13-14(6)8-4-2-7(11)3-5-8/h2-5H,1H3,(H,15,16)
• InChIKey: AEXWTPJOQWLAFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)-5-methyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(4-Fluoro-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid; 1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• CAS Number: 887035-89-4
• MDL Number: MFCD07397776
• PubChem SID: 160994558
• PubChem CID: 6494334

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.5357886
• LogD (pH = 7.4): -1.4262797
• Log P: 2.063885
• Molar Refractivity: 55.027 cm^3
• Polarizability: 20.38771 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.8477128
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 1.932

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%