1-fluoro-2-(methylsulfanyl)benzene

• ChemBase ID: 10408
• Molecular Formular: C7H7FS
• Molecular Mass: 142.1938832
• Monoisotopic Mass: 142.02524944
• SMILES: c1ccc(c(c1)SC)F
• Canonical SMILES: CSc1ccccc1F
• InChI: InChI=1S/C7H7FS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
• InChIKey: AYTSELVZWGHUEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-fluoro-2-(methylsulfanyl)benzene
• Synonyms: 2-Fluorophenyl methyl sulfide; 2-Fluorothioanisole; 1-Fluoro-2-(methylthio)benzene; 2-Fluorophenyl methyl sulphide; 2-Fluorothioanisole; 邻氟茴香硫醚; 2-氟茴香硫醚

Database IDs

• CAS Number: 655-20-9
• MDL Number: MFCD03093762
• PubChem SID: 24879712; 160973715
• PubChem CID: 2774762

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.744165
• LogD (pH = 7.4): 2.744165
• Log P: 2.744165
• Molar Refractivity: 39.0333 cm^3
• Polarizability: 14.869031 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 197-199 °C(lit.); 197-199°C
• Flash Point: 194 °F; 90 °C; 91°C
• Density: 1.174; 1.174 g/mL at 25 °C(lit.)
• Refractive Index: 1.559; 1.5590; n20/D 1.5590(lit.)

Safety Information

• Storage Warning: IRRITANT, STENCH; Irritant/Stench
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: FC6H4SCH3

DETAILS

Sigma Aldrich - 557994

Packaging
5 g in glass bottle