1-fluoro-2-[(trifluoromethyl)sulfanyl]benzene

• ChemBase ID: 169267
• Molecular Formular: C7H4F4S
• Molecular Mass: 196.1652728
• Monoisotopic Mass: 195.99698401
• SMILES: c1ccc(c(c1)SC(F)(F)F)F
• Canonical SMILES: Fc1ccccc1SC(F)(F)F
• InChI: InChI=1S/C7H4F4S/c8-5-3-1-2-4-6(5)12-7(9,10)11/h1-4H
• InChIKey: TVPLRFBCAFOFTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-[(trifluoromethyl)sulfanyl]benzene
• IUPAC Traditional name: 1-fluoro-2-[(trifluoromethyl)sulfanyl]benzene
• Synonyms: o-Fluorophenyl Trifluoromethyl Sulfide; 1-Fluoro-2-(trifluoromethyl)thio-benzeneDISCONTINUED. UNSTABLE; 1-fluoro-2-[(trifluoromethyl)sulfanyl]benzene

Database IDs

• CAS Number: 1978-16-1
• MDL Number: MFCD16293846
• PubChem SID: 162263399
• PubChem CID: 47002880

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.084674
• LogD (pH = 7.4): 4.084674
• Log P: 4.084674
• Molar Refractivity: 39.2599 cm^3
• Polarizability: 14.432358 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Ether
• Apperance: Red Oil
• Hydrophobicity(logP): 4.009

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - F595995

An intermediate in the production of anticancer drugs and cell death regulators.

REFERENCES

• Park, C., et al.: J. Med. Chem., 51, 6902 (2008)