2-phenyl-2H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 114866
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: n1(nc(cn1)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1cnn(n1)c1ccccc1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)8-6-10-12(11-8)7-4-2-1-3-5-7/h1-6H,(H,13,14)
• InChIKey: MXZFAZWAEXCZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13306-99-5
• MDL Number: MFCD01104530
• PubChem SID: 162101287
• PubChem CID: 762277

CALCULATED PROPERTIES

• Acid pKa: 3.0121067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3443348
• LogD (pH = 7.4): -2.4851518
• Log P: 1.118
• Molar Refractivity: 60.5518 cm^3
• Polarizability: 18.873688 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Partition Coefficient: 0.667
• Hydrophobicity(logP): 2.35

Product Information

• Purity: 95%; 95+%; 98%