2-(4-chlorophenyl)-4-(trifluoromethyl)-1H-imidazole

• ChemBase ID: 99494
• Molecular Formular: C10H6ClF3N2
• Molecular Mass: 246.6162496
• Monoisotopic Mass: 246.01716054
• SMILES: [nH]1c(nc(c1)C(F)(F)F)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1[nH]cc(n1)C(F)(F)F
• InChI: InChI=1S/C10H6ClF3N2/c11-7-3-1-6(2-4-7)9-15-5-8(16-9)10(12,13)14/h1-5H,(H,15,16)
• InChIKey: ZTXYPSFNTFQYBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-4-(trifluoromethyl)-1H-imidazole
• IUPAC Traditional name: 2-(4-chlorophenyl)-4-(trifluoromethyl)-1H-imidazole
• Synonyms: 2-(4-Chlorophenyl)-4-(trifluoromethyl)-1H-imidazole

Database IDs

• CAS Number: 33469-15-7; 33468-15-7
• MDL Number: MFCD08460500
• PubChem SID: 162085759
• PubChem CID: 40787008

CALCULATED PROPERTIES

• Acid pKa: 10.876016
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7415879
• LogD (pH = 7.4): 3.7470775
• Log P: 3.7472894
• Molar Refractivity: 64.5209 cm^3
• Polarizability: 20.447933 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%