1-(methylsulfanyl)-4-(trifluoromethoxy)benzene

• ChemBase ID: 99213
• Molecular Formular: C8H7F3OS
• Molecular Mass: 208.2007896
• Monoisotopic Mass: 208.0169705
• SMILES: S(c1ccc(cc1)OC(F)(F)F)C
• Canonical SMILES: CSc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C8H7F3OS/c1-13-7-4-2-6(3-5-7)12-8(9,10)11/h2-5H,1H3
• InChIKey: WGEFOOYHACYBNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methylsulfanyl)-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-(methylsulfanyl)-4-(trifluoromethoxy)benzene
• Synonyms: Methyl 4-(trifluoromethoxy)phenyl sulphide; 1-(Methylsulphanyl)-4-(trifluoromethoxy)benzene; 4-(Methylthio)-alpha,alpha,alpha-trifluoroanisole; 4-(Trifluoromethoxy)thioanisole

Database IDs

• CAS Number: 2546-45-4
• MDL Number: MFCD01320776
• PubChem SID: 162085503
• PubChem CID: 2777343

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0325747
• LogD (pH = 7.4): 4.0325747
• Log P: 4.0325747
• Molar Refractivity: 41.8872 cm^3
• Polarizability: 17.084877 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112-114/18°C

Safety Information

• Storage Warning: Harmful/Irritant