CAS 680-15-9 Methyl 2,2-difluoro-2-(fluorosulfonyl)acetate (HCID 547667)

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Basic information

CAS: 680-15-9
Standard SMILES: COC(=O)C(F)(F)S(=O)(=O)F
InChIKey: GQJCAQADCPTHKN-UHFFFAOYSA-N
Molecular formula: C3H3F3O4S
Average molar mass: 192.12 g/mol
Monoisotopic mass: 191.97041424

Overview

structure in first source

Names & identifiers

Preferred name: Methyl 2,2-difluoro-2-(fluorosulfonyl)acetate
IUPAC: methyl 2,2-difluoro-2-fluorosulfonylacetate
English name: Methyl 2,2-difluoro-2-(fluorosulfonyl)acetate
Molecular formula: C3H3F3O4S
Molecular weight: 192.11

Names & synonyms

Methyl 2,2-difluoro-2-(fluorosulfonyl)acetate680-15-9DTXSID50338209RefChem:812850DTXCID40289296629-185-1Methyl FluorosulfonyldifluoroacetateMethyl difluoro(fluorosulfonyl)acetatemethyl 2,2-difluoro-2-fluorosulfonylacetatemethylfluorosulphonyldifluoroacetateMFCD00144316methyl 2-(fluorosulfonyl)difluoroacetate

Show more names

2,2-DifLMETHYL FLUOROSULPHONYLDIFLUOROACETATEuorosuLFLUOROSULFONYL(DIFLUORO)ACETIC ACID METHYL ESTERuoro-2-(fLRSSYY(Iberdomide)-2

DIFLUORO(FLUOROSULFONYL)ACETIC ACID METHYL ESTERMETHYL DIFLUORO(FLUOROSULPHONYL)ACETATEFluorosulfonyldifluoroacetic Acid Methyl EsterAcetic acid, difluoro(fluorosulfonyl)-, methyl esterEF10008FSO2CF2CO2CH3METHYL 2-(FLUOROSULPHONYL)DIFLUOROACETATESCHEMBL95855

Database identifiers

CAS: 680-15-9

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 68.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 250

Physicochemical properties

Boiling point: 117 · 117-118 °C(lit.)
Density: 1.509 g/mL · 1.509 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.351(lit.)
Flash point: 118 °F · 118 °F
storage temp.: 2 · 2-8°C(protect from light)
form: liquid
Specific Gravity: 1.52 · 1.52
color: colorless to yellow
BRN: 1812896 · 1812896
InChI: InChI=1S/C3H3F3O4S/c1-10-2(7)3(4,5)11(6,8)9/h1H3
InChIKey: GQJCAQADCPTHKN-UHFFFAOYSA-N
SMILES: C(OC)(=O)C(F)(F)S(F)(=O)=O
CAS DataBase Reference: 680 · 680-15-9(CAS DataBase Reference)
EPA Substance Registry System: 2 · Acetic acid, 2,2-difluoro-2-(fluorosulfonyl)-, methyl ester (680-15-9)
UNSPSC Code: 12352100 · 12352100

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

F: 10-21
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
tsca: No
ridadr: UN 2920 8/PG 2
hs_code: 29159000
risk_code: 10-34
Signal word: Danger
Symbol(GHS): GHS02,GHS05
hazard_code: C,Xi
hazard_note: Irritant
safety_code: 26-36/37/39-45-16
hazard_class: 3.2
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226-H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)

Chemistry & industry

Applications

UsesEfficient reagent for the trifluoromethylation of aryls and difluorocyclopropanation of alkenes.

UsesMethyl 2,2-difluoro-2-(fluorosulfonyl)acetate is a useful reagent for the trifluoromethylation of alkyl halides. It is also broadly applicable reagent for perfluoroalkylations for aryl iodides and bromides.