1-[4-(trifluoromethyl)phenyl]-1H-imidazole

• ChemBase ID: 8616
• Molecular Formular: C10H7F3N2
• Molecular Mass: 212.1711896
• Monoisotopic Mass: 212.05613289
• SMILES: n1(c2ccc(cc2)C(F)(F)F)cncc1
• Canonical SMILES: FC(c1ccc(cc1)n1cncc1)(F)F
• InChI: InChI=1S/C10H7F3N2/c11-10(12,13)8-1-3-9(4-2-8)15-6-5-14-7-15/h1-7H
• InChIKey: FUJKJTAYTFLIDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)phenyl]-1H-imidazole
• IUPAC Traditional name: 1-[4-(trifluoromethyl)phenyl]imidazole
• Synonyms: 1-[4-(Trifluoromethyl)phenyl]imidazole 99%; 1-(4-Trifluoromethylphenyl)imidazole

Database IDs

• CAS Number: 25371-98-6
• MDL Number: MFCD00060493
• PubChem SID: 160971923
• PubChem CID: 141198

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5026636
• LogD (pH = 7.4): 2.1057236
• Log P: 2.1437
• Molar Refractivity: 59.9801 cm^3
• Polarizability: 18.474102 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-73°C
• Boiling Point: 90°C/0.05mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%