tetrafluoro-1,3-dithietane

• ChemBase ID: 97456
• Molecular Formular: C2F4S2
• Molecular Mass: 164.1450128
• Monoisotopic Mass: 163.93775488
• SMILES: S1C(SC1(F)F)(F)F
• Canonical SMILES: FC1(F)SC(S1)(F)F
• InChI: InChI=1S/C2F4S2/c3-1(4)7-2(5,6)8-1
• InChIKey: MPOCEMBRPHOCMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrafluoro-1,3-dithietane
• IUPAC Traditional name: tetrafluoro-1,3-dithietane
• Synonyms: 2,2,4,4-Tetrafluoro-1,3-dithietane; 2,2,4,4-Tetrafluoro-1,3-dithietane; 四氟-1,3-二硫五氮杂环; 四氟-1,3-二硫五氮杂环e

Database IDs

• CAS Number: 1717-50-6
• EC Number: 217-001-9
• MDL Number: MFCD00053538
• PubChem SID: 24878295; 162084063
• PubChem CID: 74392

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8016295
• LogD (pH = 7.4): 3.8016295
• Log P: 3.8016295
• Molar Refractivity: 24.9294 cm^3
• Polarizability: 9.593158 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 47-49°C; 48°C; 49-50 °C(lit.)
• Flash Point: 35 °C; 36°C(96°F); 95 °F; none°C
• Density: 1.582 g/mL at 25 °C(lit.); 1.60
• Refractive Index: 1.393; n20/D 1.393(lit.)

Safety Information

• Storage Warning: Toxic
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C2F4S2

DETAILS

Apollo Scientific Ltd - PC4572

Middleton et al., J. Amer. Chem. Soc., 1961, 83, 2589

Sigma Aldrich - 544116

Packaging
5 g in glass bottle