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

• ChemBase ID: 256245
• Molecular Formular: C9H6ClN3O2
• Molecular Mass: 223.61584
• Monoisotopic Mass: 223.01485413
• SMILES: c1(nnn(c1)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)n1nnc(c1)C(=O)O
• InChI: InChI=1S/C9H6ClN3O2/c10-6-1-3-7(4-2-6)13-5-8(9(14)15)11-12-13/h1-5H,(H,14,15)
• InChIKey: OVGSNJOPTZYJNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686821
• PubChem SID: 164312155
• PubChem CID: 28743218

CALCULATED PROPERTIES

• Acid pKa: 3.0164392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.122012705
• LogD (pH = 7.4): -1.146956
• Log P: 2.3256664
• Molar Refractivity: 54.4657 cm^3
• Polarizability: 20.80009 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.533

Product Information

• Purity: 95%; 98%