1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethane-1-sulfonyl fluoride

• ChemBase ID: 7768
• Molecular Formular: C4F9IO3S
• Molecular Mass: 425.9960988
• Monoisotopic Mass: 425.84691684
• SMILES: S(=O)(=O)(F)C(C(OC(C(I)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(I)(F)F)(OC(C(S(=O)(=O)F)(F)F)(F)F)F
• InChI: InChI=1S/C4F9IO3S/c5-1(6,14)2(7,8)17-3(9,10)4(11,12)18(13,15)16
• InChIKey: XSLYISNQTJHKMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethane-1-sulfonyl fluoride
• IUPAC Traditional name: 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethanesulfonyl fluoride
• Synonyms: 5-Iodooctafluoro-3-oxapentanesulphonyl fluoride; 2-[(2-Iodo-1,1,2,2-tetrafluoroethyl)oxy]-1,1,2,2-tetrafluoroethanesulphonyl fluoride; 5-Iodoperfluoro-3-oxapentanesulphonyl fluoride; Tetrafluoro-2-(tetrafluoro-2-iodoethoxy)ethanesulfonyl fluoride; 5-Iodooctafluoro-3-oxapentanesulfonyl fluoride; 2-(2-碘-四氟乙氧基)四氟乙基硫酰氟

Database IDs

• CAS Number: 66137-74-4
• EC Number: 266-172-6
• MDL Number: MFCD00798139
• PubChem SID: 160971075; 24870937
• PubChem CID: 2775169

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6957
• LogD (pH = 7.4): 3.6957
• Log P: 3.6957
• Molar Refractivity: 47.056 cm^3
• Polarizability: 19.069416 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126°C; 126-127°C; 127 °C(lit.)
• Flash Point: >100°C; 113 °C; 235.4 °F
• Density: 2.051; 2.051 g/mL at 25 °C(lit.)
• Refractive Index: 1.35; n20/D 1.35(lit.)

Safety Information

• Storage Warning: Corrosive/Light Sensitive/Keep Cold
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: ICF2CF2OCF2CF2SO2F

DETAILS

Sigma Aldrich - 473839

Packaging
5 g in glass bottle