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

• ChemBase ID: 59445
• Molecular Formular: C5H5F3N2
• Molecular Mass: 150.1018096
• Monoisotopic Mass: 150.04048283
• SMILES: c1(nc(c[nH]1)C(F)(F)F)C
• Canonical SMILES: FC(c1nc([nH]c1)C)(F)F
• InChI: InChI=1S/C5H5F3N2/c1-3-9-2-4(10-3)5(6,7)8/h2H,1H3,(H,9,10)
• InChIKey: UTUSYSDVLOWRJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(trifluoromethyl)-1H-imidazole; 2-methyl-5-(trifluoromethyl)-1H-imidazole
• IUPAC Traditional name: 2-methyl-4-(trifluoromethyl)-1H-imidazole; 2-methyl-4-(trifluoromethyl)-3H-imidazole
• Synonyms: 2-Methyl-4-(trifluoromethyl)-1H-imidazole; 2-Methyl-4-trifluoromethyl-1H-imidazole; 2-Methyl-5-(trifluoromethyl)-1H-imidazole; 2-methyl-4-trifluoromethylimidazole

Database IDs

• CAS Number: 33468-67-6
• MDL Number: MFCD10000863
• PubChem SID: 162064208
• PubChem CID: 591635

CALCULATED PROPERTIES

• Acid pKa: 12.118882
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1572154
• LogD (pH = 7.4): 1.240354
• Log P: 1.2415394
• Molar Refractivity: 29.0552 cm^3
• Polarizability: 10.347861 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-180°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 96%; 98%