1-fluoro-4-[(trifluoromethyl)sulfanyl]benzene

• ChemBase ID: 18841
• Molecular Formular: C7H4F4S
• Molecular Mass: 196.1652728
• Monoisotopic Mass: 195.99698401
• SMILES: S(C(F)(F)F)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C7H4F4S/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H
• InChIKey: BTKQCAUEXFTVNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-[(trifluoromethyl)sulfanyl]benzene
• IUPAC Traditional name: 1-fluoro-4-[(trifluoromethyl)sulfanyl]benzene
• Synonyms: 4-Fluorophenyl trifluoromethyl sulfide; alpha,alpha,alpha,4-Tetrafluorothioanisole; 1-Fluoro-4-(trifluoromethylthio)benzene; 1-Fluoro-4-(trifluoromethylthio)benzene; 1-Fluoro-4-(trifluoromethylthio)benzene; 4-Fluorophenyl trifluoromethyl sulphide 97%; 1-氟-4-(三氟甲基硫代)苯

Database IDs

• CAS Number: 940-76-1
• MDL Number: MFCD00040978
• Beilstein Number: 2046333
• PubChem SID: 160982148
• PubChem CID: 136758

CALCULATED PROPERTIES

• Molar Refractivity: 39.2599 cm^3
• Polarizability: 14.424683 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.084674
• LogD (pH = 7.4): 4.084674
• Log P: 4.084674

PROPERTIES

Physical Property

• Boiling Point: 136-138°C; 136-138°C; 44-45°C/19mm
• Flash Point: 37°C(99°F)
• Density: 1.38
• Refractive Index: 1.45; 1.4500

Safety Information

• Storage Warning: IRRITANT; Toxic/Stench
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P280G-P305+P351+P338

Product Information

• Purity: 98%; 98+%