1-[3-(trifluoromethyl)phenyl]-1H-imidazole

• ChemBase ID: 8614
• Molecular Formular: C10H7F3N2
• Molecular Mass: 212.1711896
• Monoisotopic Mass: 212.05613289
• SMILES: n1(c2cc(ccc2)C(F)(F)F)cncc1
• Canonical SMILES: FC(c1cccc(c1)n1cncc1)(F)F
• InChI: InChI=1S/C10H7F3N2/c11-10(12,13)8-2-1-3-9(6-8)15-5-4-14-7-15/h1-7H
• InChIKey: KZVUPVJLOACZIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl]-1H-imidazole
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]imidazole
• Synonyms: 3-(1H-Imidazol-1-yl)benzotrifluoride; 1-[3-(Trifluoromethyl)phenyl]-1H-imidazole 98%; 1-(3-Trifluoromethylphenyl)imidazole

Database IDs

• CAS Number: 25371-97-5
• MDL Number: MFCD00060487
• PubChem SID: 160971921
• PubChem CID: 141197

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5027012
• LogD (pH = 7.4): 2.1057324
• Log P: 2.1437
• Molar Refractivity: 59.9801 cm^3
• Polarizability: 18.47496 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70°C/0.1mm

Safety Information

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

Product Information

• Purity: 98%