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3582-05-6

Basic Information
CAS No.: 3582-05-6
Name: TRIFLUOROMETHANESULFONIC ACID TRIFLUOROMETHYL ESTER
Article Data: 31
Molecular Structure:
Molecular Structure of 3582-05-6 (TRIFLUOROMETHANESULFONIC ACID TRIFLUOROMETHYL ESTER)
Formula: C2F6O3S
Molecular Weight: 218.077
Synonyms: Methanesulfonicacid, trifluoro-, trifluoromethyl ester (7CI,8CI,9CI);NSC 354415;Trifluoromethyl trifluoromethanesulfonate;Trifluormethyl triflate;
Density: 1.791 g/cm3
Melting Point: -108,2 °C
Boiling Point: 45.6 °C at 760 mmHg
Risk Codes: 14-34
Safety: 23-38
PSA: 51.75000
LogP: 2.45320
Synthetic route
1493-13-6

trifluorormethanesulfonic acid

3582-05-6

trifluoromethyl trifluoromethanesulfonate

Conditions
ConditionsYield
With pentafluoroethanesulfonic acid anhydride at 60℃; for 4h;100%
With phosphorus pentoxide In neat (no solvent) at 80 - 180℃; Inert atmosphere;66%
With phosphorus pentoxide at -78 - 110℃; Inert atmosphere;56%
358-23-6

trifluoromethylsulfonic anhydride

3582-05-6

trifluoromethyl trifluoromethanesulfonate

Conditions
ConditionsYield
With trifluorormethanesulfonic acid at 180℃; for 24h; Product distribution; other temperatures and different anhydride/acid ratios;100%
With trifluorormethanesulfonic acid at 180℃; for 24h;100%
With trifluorormethanesulfonic acid at 80℃; for 3.3h;97%
Stage #1: trifluoromethylsulfonic anhydride With antimony pentafluoride at -78 - 60℃;
Stage #2: With potassium hydroxide at 15℃;
84%
With antimony pentafluoride
2923-28-6

silver trifluoromethanesulfonate

74-88-4

methyl iodide

3582-05-6

trifluoromethyl trifluoromethanesulfonate

Conditions
ConditionsYield
In benzene 200°C, 24 h;86%
In benzene 200°C, 24 h;86%
116-14-3

polytetrafluoroethylene

70142-16-4

Bromine(I) trifluoromethanesulfonate

A

75-63-8

Bromotrifluoromethane

B

3582-05-6

trifluoromethyl trifluoromethanesulfonate

C

73323-42-9

Trifluoro-methanesulfonic acid 2-bromo-1,1,2,2-tetrafluoro-ethyl ester

Conditions
ConditionsYield
at -111 - -55℃; for 10h;A n/a
B n/a
C 83%
116-15-4

perfluoropropylene

70142-16-4

Bromine(I) trifluoromethanesulfonate

A

661-95-0

1,2-dibromohexafluoropropane

B

3582-05-6

trifluoromethyl trifluoromethanesulfonate

C

73323-45-2

Trifluoro-methanesulfonic acid 2-bromo-1,1,2,3,3,3-hexafluoro-propyl ester

Conditions
ConditionsYield
at -111 - -5℃; for 24h;A n/a
B n/a
C 80%
358-23-6

trifluoromethylsulfonic anhydride

A

75-73-0

carbon tetrafluoride

B

335-05-7

Trifluoromethanesulfonyl fluoride

C

3582-05-6

trifluoromethyl trifluoromethanesulfonate

Conditions
ConditionsYield
With antimony pentafluoride at 25 - 60℃; for 0.25h; Yields of byproduct given;A n/a
B n/a
C 80%
With antimony pentafluoride at 25 - 60℃; for 0.25h; Product distribution; Mechanism; var. Lewis acids, time, and temp.;A n/a
B n/a
C 87 % Spectr.

2-(trifluoromethoxy)biphenylyl-2'-diazonium triflate

A

2-(trifluoromethanesulfonyloxy)-2'-(trifluoromethoxy)biphenyl

B

132-64-9

dibenzofuran

C

3582-05-6

trifluoromethyl trifluoromethanesulfonate

Conditions
ConditionsYield
In dichloromethane-d2 at 42℃; for 3h;A 14%
B 75%
C n/a
354-88-1

perfluoroethanesulfonic acid

358-23-6

trifluoromethylsulfonic anhydride

A

3582-05-6

trifluoromethyl trifluoromethanesulfonate

B

77927-85-6

pentafluoroethanesulfonate de trifluoromethyle

Conditions
ConditionsYield
at 120℃; for 10h; Product distribution; other reaction temperatures and times; different anhydride/acid ratios;A 54%
B 46 % Spectr.
at 80℃; for 15h; Title compound not separated from byproducts;A 25%
B 75 % Spectr.
at 80℃; for 15h; other acid and anhydride ratio, other temperature and time;
1493-13-6

trifluorormethanesulfonic acid

51604-58-1

pentafluoroethanesulfonic acid anhydride

A

3582-05-6

trifluoromethyl trifluoromethanesulfonate

B

77927-85-6

pentafluoroethanesulfonate de trifluoromethyle

C

77927-84-5

pentafluoroethyl pentafluoroethanesulfonate

Conditions
ConditionsYield
at 100℃; for 6h; Product distribution; other reaction temperatures and times; different anhydride/acid ratios;A 44%
B 44 % Spectr.
C 12%
1493-13-6

trifluorormethanesulfonic acid

7789-21-1

fluorosulphonic acid

3582-05-6

trifluoromethyl trifluoromethanesulfonate

Conditions
ConditionsYield
reflux;19%
reflux;19%
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Specification

The Methanesulfonicacid, 1,1,1-trifluoro-, trifluoromethyl ester, with the CAS registry number 3582-05-6, is also known as Trifluormethyl triflate. This chemical's molecular formula is C2F6O3S and molecular weight is 218.08. What's more, its systematic name is trifluoromethyl trifluoromethanesulfonate.

Physical properties of Methanesulfonicacid, 1,1,1-trifluoro-, trifluoromethyl ester are: (1)ACD/LogP: 3.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.41; (4)ACD/LogD (pH 7.4): 3.41; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 51.75 Å2; (9)Index of Refraction: 1.297; (10)Molar Refractivity: 22.58 cm3; (11)Molar Volume: 121.7 cm3; (12)Polarizability: 8.95×10-24 cm3; (13)Surface Tension: 21.3 dyne/cm; (14)Density: 1.791 g/cm3; (15)Enthalpy of Vaporization: 27.75 kJ/mol; (16)Boiling Point: 45.6 °C at 760 mmHg; (17)Vapour Pressure: 359 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It can react violently with water. And it can cause burns. When using it, you should not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). In case of insufficient ventilation, you need wear suitable respiratory equipment.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(OS(=O)(=O)C(F)(F)F)(F)(F)F
(2)InChI: InChI=1/C2F6O3S/c3-1(4,5)11-12(9,10)2(6,7)8
(3)InChIKey: GVZFDPPAJXHNGL-UHFFFAOYAU