4-(trifluoromethyl)-1H-imidazole

• ChemBase ID: 68021
• Molecular Formular: C4H3F3N2
• Molecular Mass: 136.0752296
• Monoisotopic Mass: 136.02483277
• SMILES: c1nc(c[nH]1)C(F)(F)F
• Canonical SMILES: FC(c1nc[nH]c1)(F)F
• InChI: InChI=1S/C4H3F3N2/c5-4(6,7)3-1-8-2-9-3/h1-2H,(H,8,9)
• InChIKey: DFLGRTIPTPCKPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-1H-imidazole
• IUPAC Traditional name: 4-(trifluoromethyl)-1H-imidazole
• Synonyms: 4-(Trifluoromethyl)-1H-imidazole

Database IDs

• CAS Number: 33468-69-8
• MDL Number: MFCD08458860
• PubChem SID: 162033753
• PubChem CID: 585891

CALCULATED PROPERTIES

• Acid pKa: 11.573368
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0957911
• LogD (pH = 7.4): 1.1181518
• Log P: 1.1184746
• Molar Refractivity: 24.6145 cm^3
• Polarizability: 8.67284 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-151°C

Safety Information

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

Product Information

• Purity: 95+%; 96%; 98%