1-fluoro-4-(methylsulfanyl)benzene

• ChemBase ID: 8377
• Molecular Formular: C7H7FS
• Molecular Mass: 142.1938832
• Monoisotopic Mass: 142.02524944
• SMILES: c1cc(ccc1F)SC
• Canonical SMILES: CSc1ccc(cc1)F
• InChI: InChI=1S/C7H7FS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
• InChIKey: XFUMHENRNCUHOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-fluoro-4-(methylsulfanyl)benzene
• Synonyms: 4-Fluorothioanisole 97%; 4-Fluorothioanisole; 4-Fluorophenyl methyl sulfide; 4-Fluorothioanisole; 对氟茴香硫醚; 4-氟茴香硫醚; 4-氟硫代苯甲醚

Database IDs

• CAS Number: 371-15-3
• EC Number: 206-733-4
• MDL Number: MFCD00040829
• Beilstein Number: 2041508
• PubChem SID: 24870431; 160971684
• PubChem CID: 3083565

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: 14.860946 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 184-185 °C(lit.); 89-90°C/31mm; 89-90°C/31mm; 90°C/31mm
• Flash Point: 165.2 °F; 73°C; 73°C(163°F); 74 °C
• Density: 1.167; 1.167 g/mL at 25 °C(lit.)
• Refractive Index: 1.55; 1.5500; 1.5510; n20/D 1.551(lit.)

Safety Information

• Storage Warning: IRRITANT, STENCH; Irritant/Stench
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3334
• German water hazard class: 3
• Hazard Class: 9
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 23-26-37; 26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H227; H315-H319-H335
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A; 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 - 467693

Packaging
5 g in glass bottle