Difluoromethyl trifluoromethanesulfonate

HCID 542802
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
1885-46-7
Standard SMILES
O=S(=O)(OC(F)F)C(F)(F)F
InChIKey
DAANAKGWBDWGBQ-UHFFFAOYSA-N
Molecular formula
C2HF5O3S
Average molar mass
200.09 g/mol
Monoisotopic mass
199.95665599

Names & identifiers

Preferred name
Difluoromethyl trifluoromethanesulfonate
IUPAC
difluoromethyl trifluoromethanesulfonate
English name
Trifluoromethanesulfonic acid difluoromethyl ester
Molecular formula
C2HF5O3S
Molecular weight
200.08

Names & synonyms

Difluoromethyl trifluoromethanesulfonate1885-46-7DTXSID501015841RefChem:587463DTXCID901473994808-845-4Trifluoromethanesulfonic acid difluoromethyl esterC2HF5O3SDifluoromethyl triflateMFCD28054469Difluoromethyl triflate, 95%SCHEMBL775774
Show more names
Difluoromethyl triflate 95%Difluoromethyl trifluoromethanesulfonate 95%Methanesulfonic acid, 1,1,1-trifluoro-, difluoromethyl ester
DAANAKGWBDWGBQ-UHFFFAOYSA-DifluoromethyltrifluoromethanesulfonateDifluoromethyltrifluoromethanesulfonBAA88546DifluorMethyl TrifluoromethanesulfonateAKOS025396846difluoromethyl trifluormethanesulphonateAT13021

Database identifiers

CAS
1885-46-7
PubChem CID
542802
DTXSID
DTXSID501015841
EC Number
808-845-4
Nikkaji
J597.144F

Properties

Computed structural properties

XLogP
1.8
Topological polar surface area
51.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
8
Rotatable bonds
2
Heavy atoms
11

Physicochemical properties

Boiling point
48.5 · 48.5-49 °C
Density
1.584 g/mL · 1.584 g/mL at 25 °C
Flash point
57 ℃ · 57℃
storage temp.
2 · 2-8°C
form
liquid
color
Clear, colourless

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, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P330, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 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

wgk
3
ridadr
UN 2920 3(8) / PGII
hs_code
2905190098
risk_code
22-34
Signal word
Danger
Symbol(GHS)
GHS02,GHS05,GHS07

Chemistry & industry

Applications · 2 items

UsesDifluoromethyl triflate (TfO-CHF2) can be used as a reagent: In difluoromethylation reaction. To prepare difluoromethoxylated heterocycles by reacting with hydroxylated N-based heterocycles. To synthesize trifluoromethylated arenes by treating with diaryliodonium salts in the presence of copper and tetrabutylammonium difluorotriphenylsilicate (TBAT).It allows for a simple method toward the preparation of difluoromethyl ethers and thioethers under basic conditions from alcohols and thiols. Difluoromethyl phenols can also be obtained in a single pot from boronic acids and C-H activation of arenes.

General DescriptionDifluoromethyl triflate (HCF2OTf) is an easy to handle, air-stable and non-ozone-depleting liquid reagent for difluoromethylation. It can be prepared by reacting trifluoromethyltrimethylsilane (TMSCF3) and triflic acid in the presence of titanium tetrachloride (TiCl4).

Upstream & downstream products

Suppliers50 total

上海康恩博医药科技有限公司17510465506 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]

Related reactions

2 records
New reaction record

Compound notes

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