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680-15-9 molecular structure
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methyl 2,2-difluoro-2-(fluorosulfonyl)acetate

ChemBase ID: 6442
Molecular Formular: C3H3F3O4S
Molecular Mass: 192.1137296
Monoisotopic Mass: 191.97041424
SMILES and InChIs

SMILES:
C(C(=O)OC)(S(=O)(=O)F)(F)F
Canonical SMILES:
COC(=O)C(S(=O)(=O)F)(F)F
InChI:
InChI=1S/C3H3F3O4S/c1-10-2(7)3(4,5)11(6,8)9/h1H3
InChIKey:
GQJCAQADCPTHKN-UHFFFAOYSA-N

Cite this record

CBID:6442 http://www.chembase.cn/molecule-6442.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2,2-difluoro-2-(fluorosulfonyl)acetate
IUPAC Traditional name
methyl 2,2-difluoro-2-(fluorosulfonyl)acetate
Synonyms
Methyl 2-(fluorosulfonyl)difluoroacetate
Methyl fluorosulphonyldifluoroacetate 97%
Difluoro(fluorosulfonyl)acetic acid methyl ester
Methyl 2,2-difluoro-2-(fluorosulfonyl)acetate
methyl 2,2-difluoro-2-(fluorosulfonyl)acetate
2,2-二氟-2-(氟磺酰基)乙酸甲酯
CAS Number
680-15-9
MDL Number
MFCD00144316
Beilstein Number
1812896
PubChem SID
24864345
24862961
160969749
PubChem CID
547667

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.67693824  LogD (pH = 7.4) 0.67693824 
Log P 0.67693824  Molar Refractivity 27.4614 cm3
Polarizability 11.421676 Å3 Polar Surface Area 60.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
117-118 °C(lit.) expand Show data source
117-118°C expand Show data source
118°C expand Show data source
Flash Point
116.6 °F expand Show data source
47 °C expand Show data source
47°C expand Show data source
Density
1.509 expand Show data source
1.509 g/mL at 25 °C(lit.) expand Show data source
1.52 expand Show data source
Refractive Index
1.351 expand Show data source
n20/D 1.351 expand Show data source
n20/D 1.351(lit.) expand Show data source
Hydrophobicity(logP)
1.837 expand Show data source
Storage Warning
Corrosive/Flammable/Moisture Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2920 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
10-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2920 8/PG 2 expand Show data source
Purity
≥95.0% (T) expand Show data source
95% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
FSO2CF2CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 36936 external link
Caution
may discolor to brown on storage
Other Notes
Reagent used for the trifluoromethylation of aryl, alkenyl and alkyl halides1
Sigma Aldrich - 390755 external link
Packaging
5 g in glass bottle
Application

• Useful reagent for the trifluoromethylation of alkyl halides.1,2
• Broadly applicable reagent for perfluoroalkylations for aryl iodides and bromides2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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