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

• ChemBase ID: 8612
• Molecular Formular: C10H7F3N2S
• Molecular Mass: 244.2361896
• Monoisotopic Mass: 244.02820389
• SMILES: c1c[nH]c(=S)n1c1cccc(c1)C(F)(F)F
• Canonical SMILES: S=c1[nH]ccn1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2S/c11-10(12,13)7-2-1-3-8(6-7)15-5-4-14-9(15)16/h1-6H,(H,14,16)
• InChIKey: FQMZFHKIYYCCAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]-3H-imidazole-2-thione
• Synonyms: 3-(2,3-Dihydro-2-thioxo-1H-imidazol-1-yl)benzotrifluoride; 1,3-Dihydro-1-[3-(trifluoromethyl)phenyl]-2H-imidazole-2-thione 98%; 1-(3-Trifluoromethylphenyl)imidazoline-2-thione

Database IDs

• CAS Number: 17452-08-3
• MDL Number: MFCD00041202
• PubChem SID: 160971919
• PubChem CID: 2777651

CALCULATED PROPERTIES

• Polarizability: 21.635038 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.868279
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.2814603
• LogD (pH = 7.4): 3.2801135
• Log P: 3.2814775
• Molar Refractivity: 58.9835 cm^3

PROPERTIES

Physical Property

• Melting Point: 157-159°C

Safety Information

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

Product Information

• Purity: 98%