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

• ChemBase ID: 247206
• Molecular Formular: C9H6ClN3O2
• Molecular Mass: 223.61584
• Monoisotopic Mass: 223.01485413
• SMILES: n1(nc(cn1)C(=O)O)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1ncc(n1)C(=O)O
• InChI: InChI=1S/C9H6ClN3O2/c10-6-2-1-3-7(4-6)13-11-5-8(12-13)9(14)15/h1-5H,(H,14,15)
• InChIKey: ZJDFNMOCDXLNIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11169391
• PubChem SID: 164303116
• PubChem CID: 28775001

CALCULATED PROPERTIES

• Acid pKa: 3.012103
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8263381
• LogD (pH = 7.4): -1.9671522
• Log P: 1.636
• Molar Refractivity: 65.3566 cm^3
• Polarizability: 20.800215 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.083

Product Information

• Purity: 95%