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

• ChemBase ID: 265787
• Molecular Formular: C9H6ClN3O2
• Molecular Mass: 223.61584
• Monoisotopic Mass: 223.01485413
• SMILES: n1(nnc(c1)C(=O)O)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1nnc(c1)C(=O)O
• InChI: InChI=1S/C9H6ClN3O2/c10-6-3-1-2-4-8(6)13-5-7(9(14)15)11-12-13/h1-5H,(H,14,15)
• InChIKey: KFXPXGBVJANHQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11168140
• PubChem SID: 164321697
• PubChem CID: 28743164

CALCULATED PROPERTIES

• Acid pKa: 3.016293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.122144386
• LogD (pH = 7.4): -1.1469736
• Log P: 2.3256664
• Molar Refractivity: 54.4657 cm^3
• Polarizability: 20.823912 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 2.533

Product Information

• Purity: 95%