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

• ChemBase ID: 811435
• Molecular Formular: C8H6ClN3
• Molecular Mass: 179.60634
• Monoisotopic Mass: 179.02502489
• SMILES: [nH]1nnc(c1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nn[nH]c1
• InChI: InChI=1S/C8H6ClN3/c9-7-3-1-6(2-4-7)8-5-10-12-11-8/h1-5H,(H,10,11,12)
• InChIKey: CGWXLIIVSXHAOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 8.756648
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5334344
• LogD (pH = 7.4): 2.5151198
• Log P: 2.5336742
• Molar Refractivity: 47.6714 cm^3
• Polarizability: 19.073624 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%