1-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-imidazole-2-thione

• ChemBase ID: 8613
• Molecular Formular: C10H7F3N2S
• Molecular Mass: 244.2361896
• Monoisotopic Mass: 244.02820389
• SMILES: c1c[nH]c(=S)n1c1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)n1cc[nH]c1=S)(F)F
• InChI: InChI=1S/C10H7F3N2S/c11-10(12,13)7-1-3-8(4-2-7)15-6-5-14-9(15)16/h1-6H,(H,14,16)
• InChIKey: GEUKXLKPQGIDDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 1-[4-(trifluoromethyl)phenyl]-3H-imidazole-2-thione
• Synonyms: 1-[4-(Trifluoromethyl)phenyl]imidazoline-2-thione 98%; 1-(4-Trifluoromethylphenyl)imidazoline-2-thione; 1-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-imidazole-2-thione

Database IDs

• CAS Number: 17452-18-5
• MDL Number: MFCD00060485
• PubChem SID: 160971920
• PubChem CID: 2777653

CALCULATED PROPERTIES

• Acid pKa: 9.868383
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.2814603
• LogD (pH = 7.4): 3.280114
• Log P: 3.2814775
• Molar Refractivity: 58.9835 cm^3
• Polarizability: 21.634903 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-196°C; 199-201°C
• Hydrophobicity(logP): 2.762

Safety Information

• Storage Warning: Irritant/Stench
• TSCA Listed: false

Product Information

• Purity: 95%