nonafluorobutane-1-sulfonyl chloride

• ChemBase ID: 99382
• Molecular Formular: C4ClF9O2S
• Molecular Mass: 318.5452288
• Monoisotopic Mass: 317.9163819
• SMILES: S(=O)(=O)(Cl)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(S(=O)(=O)Cl)(F)F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C4ClF9O2S/c5-17(15,16)4(13,14)2(8,9)1(6,7)3(10,11)12
• InChIKey: IRFCLLARAUQTNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nonafluorobutane-1-sulfonyl chloride
• IUPAC Traditional name: nonafluorobutane-1-sulfonyl chloride
• Synonyms: 1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulphonyl chloride; Perfluorobutane-1-sulphonyl chloride; Perfluoro-1-butanesulfonyl chloride; Nonafluoro-1-butanesulfonyl chloride; 九氟-1-丁烷磺酰氯; 氯化壬氟丁基磺酰

Database IDs

• CAS Number: 2991-84-6
• MDL Number: MFCD03412262
• PubChem SID: 162085650; 24873930
• PubChem CID: 324955

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3926535
• LogD (pH = 7.4): 3.3926535
• Log P: 3.3926535
• Molar Refractivity: 35.8786 cm^3
• Polarizability: 14.623595 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Store under inert gas
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• 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: ≥98.0%
• Empirical Formula (Hill Notation): C4ClF9O2S

DETAILS

Sigma Aldrich - 51974

Other Notes
Reagent for fluoro-tagging of nucleophiles1
Packaging
1, 5 g in glass bottle