Methanesulfonicacid, 1,1,1-trifluoro-, trifluoromethyl ester supplier

Name
TRIFLUOROMETHANESULFONIC ACID TRIFLUOROMETHYL ESTER
EINECS
CAS No. 3582-05-6
Article Data31
CAS DataBase
Density 1.791 g/cm³
Solubility
Melting Point -108,2 °C
Formula C₂F₆O₃S
Boiling Point 45.6 °C at 760 mmHg
Molecular Weight 218.077
Flash Point
Transport Information
Appearance
Safety 23-38
Risk Codes 14-34
Molecular Structure
Hazard Symbols
Synonyms Methanesulfonicacid, trifluoro-, trifluoromethyl ester (7CI,8CI,9CI);NSC 354415;Trifluoromethyl trifluoromethanesulfonate;Trifluormethyl triflate;
PSA 51.75000
LogP 2.45320

Synthetic route

: 1493-13-6
trifluorormethanesulfonic acid

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
at -111 - -55℃; for 10h;	A n/a B n/a C 83%

...Expand

: 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

Conditions	Yield
at -111 - -5℃; for 24h;	A n/a B n/a C 80%

...Expand

: 358-23-6
trifluoromethylsulfonic anhydride

A: 75-73-0
carbon tetrafluoride

B: 335-05-7
Trifluoromethanesulfonyl fluoride

C: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

Conditions

Conditions	Yield
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.

...Expand

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

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

B: 132-64-9
dibenzofuran

C: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

Conditions

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

...Expand

: 354-88-1
perfluoroethanesulfonic acid

: 358-23-6
trifluoromethylsulfonic anhydride

A: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

B: 77927-85-6
pentafluoroethanesulfonate de trifluoromethyle

Conditions

Conditions	Yield
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;

...Expand

: 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

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

...Expand

: 1493-13-6
trifluorormethanesulfonic acid

: 7789-21-1
fluorosulphonic acid

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

Conditions

Conditions	Yield
reflux;	19%
reflux;	19%

: 70142-16-4
Bromine(I) trifluoromethanesulfonate

A: 75-71-8
Dichlorodifluoromethane

B: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

C: 74501-96-5
perfluorochloromethyl trifluoromethanesulfonate

D: 74512-41-7
difluoromethyl bis(trifluoromethanesulfonate)

Conditions

Conditions	Yield
at -111 - -50℃; for 15h; Further byproducts given;	A 0.6 mmol B 0.7 mmol C 0.6 mmol D 0.12 mmol

...Expand

: 75-71-8
Dichlorodifluoromethane

: 70142-16-4
Bromine(I) trifluoromethanesulfonate

A: 358-23-6
trifluoromethylsulfonic anhydride

B: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

C: 74501-96-5
perfluorochloromethyl trifluoromethanesulfonate

D: 74512-41-7
difluoromethyl bis(trifluoromethanesulfonate)

Conditions

Conditions	Yield
at -111 - -50℃; for 15h; Further byproducts given;	A 0.6 mmol B 0.7 mmol C 0.6 mmol D 0.12 mmol

...Expand

: 75-69-4
trichlorofluoromethane

: 70142-16-4
Bromine(I) trifluoromethanesulfonate

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

Conditions

Conditions	Yield
at -111 - -10℃; for 15h;	2.9 mmol

: 75-63-8
Bromotrifluoromethane

: 65597-24-2
Chlorine(I) trifluoromethanesulfonate

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

Conditions

Conditions	Yield
at -111℃; for 1h;	3.8 mmol
at -111℃; for 1h; Product distribution; reactions of chlorine(I) and bromine(I) trifluoromethanesulfonates with various perfluoroalkyl halides;	3.8 mmol

: 75-61-6
dibromodifluoromethane

: 70142-16-4
Bromine(I) trifluoromethanesulfonate

A: 358-23-6
trifluoromethylsulfonic anhydride

B: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

C: 74501-92-1
perfluorobromomethyl trifluoromethanesulfonate

D: 74512-41-7
difluoromethyl bis(trifluoromethanesulfonate)

Conditions

Conditions	Yield
at -111 - -60℃; for 24h; Further byproducts given;	A 0.35 mmol B 0.4 mmol C 0.7 mmol D 0.7 mmol

...Expand

: 124-73-2
1,2-dibromo-1,1,2,2-tetrafluoroethane

: 65597-24-2
Chlorine(I) trifluoromethanesulfonate

A: 354-55-2
bromopentafluoroethane

B: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

C: 73323-42-9
Trifluoro-methanesulfonic acid 2-bromo-1,1,2,2-tetrafluoro-ethyl ester

Conditions

Conditions	Yield
at -111 - -88℃; for 1h;	A 0.4 mmol B 0.8 mmol C 1.7 mmol

...Expand

: 1493-13-6
trifluorormethanesulfonic acid

: 77927-85-6
pentafluoroethanesulfonate de trifluoromethyle

A: 354-88-1
perfluoroethanesulfonic acid

B: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

C: 77927-84-5
pentafluoroethyl pentafluoroethanesulfonate

Conditions

Conditions	Yield
at 190℃; for 40h; Product distribution;

...Expand

: 1493-13-6
trifluorormethanesulfonic acid

: 77927-84-5
pentafluoroethyl pentafluoroethanesulfonate

A: 354-88-1
perfluoroethanesulfonic acid

B: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

C: 76-05-1
trifluoroacetic acid

Conditions

Conditions	Yield
at 190℃; for 90h; Product distribution; other perfluoroalkane sulfonic acid;

...Expand

: 1493-13-6
trifluorormethanesulfonic acid

: 51604-58-1
pentafluoroethanesulfonic acid anhydride

A: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

B: 77927-85-6
pentafluoroethanesulfonate de trifluoromethyle

Conditions

Conditions	Yield
at 80℃; for 6h; other acid and anhydride ratio, other temperature and time;

...Expand

: 1493-13-6
trifluorormethanesulfonic acid

: pentafluoroethyl pentafluoroethanepyrosulfonate de perfluoroethyle

A: 354-34-7
trifluoroacetyl fluoride

B: 354-88-1
perfluoroethanesulfonic acid

C: 358-23-6
trifluoromethylsulfonic anhydride

D: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

Conditions

Conditions	Yield
at 45℃; for 14h; Product distribution;

...Expand

: 64371-01-3
tris(trifluoromethanesulfonyloxy)boron

A: 353-50-4
Carbonyl fluoride

B: 358-23-6
trifluoromethylsulfonic anhydride

C: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

Conditions

Conditions	Yield
In neat (no solvent) at 200℃; for 1h;

...Expand

: 70142-16-4
Bromine(I) trifluoromethanesulfonate

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

Conditions

Conditions	Yield
With chlorotrifluorosilane at -130 - -22℃;
thermal decompn. at 22°C;

: 1493-13-6
trifluorormethanesulfonic acid

A: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

B SO2, H3PO4: SO2, H3PO4

Conditions

Conditions	Yield
With phosphorus pentoxide other reagent;

: 1493-13-6
trifluorormethanesulfonic acid

: 358-23-6
trifluoromethylsulfonic anhydride

A: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

B SO2: SO2

Conditions

Conditions	Yield
at 180℃; for 1h; other perfluoroalkanesulfonic anhydrides and corresponding acids, thermal stability;
at 180℃; for 1h;

...Expand

: 1493-13-6
trifluorormethanesulfonic acid

: 358-23-6
trifluoromethylsulfonic anhydride

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

Conditions

Conditions	Yield
at 176.84℃;

: 1493-13-6
trifluorormethanesulfonic acid

: 7789-21-1
fluorosulphonic acid

A: 335-05-7
Trifluoromethanesulfonyl fluoride

B: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

...Expand

: 1493-13-6
trifluorormethanesulfonic acid

A: 353-50-4
Carbonyl fluoride

B: 76-16-4
Hexafluoroethane

C: 358-23-6
trifluoromethylsulfonic anhydride

D: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

Conditions

Conditions	Yield
byproducts: SO3, SOF2; at 10°C;

...Expand

: 4079-87-2
bis(trifluoromethanesulfonyl)peroxide

A: 76-16-4
Hexafluoroethane

B: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

C: 7446-11-9
sulfur trioxide

Conditions

Conditions	Yield
10°C;

...Expand

: 75-71-8
Dichlorodifluoromethane

: 70142-16-4
Bromine(I) trifluoromethanesulfonate

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

Conditions

Conditions	Yield
in 2 : 1 mixture, -111- -50°C, 15 h;

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: 20734-76-3
2-amino-4-methoxyphenol

: 40925-63-1
5-methoxy-3H-benzooxazol-2-one

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 1h; Sealed tube;	99%

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: 70977-72-9
3'-Amino-2'-hydroxyacetophenone

: 7-acetylbenzo[d]oxazol-2(3H)-one

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 1h; Sealed tube;	99%

: 5344-90-1
2-Aminobenzyl alcohol

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: 13213-88-2
1,4-dihydro-2H-benzo[d][1,3]oxazin-2-one

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 1h; Sealed tube;	99%

: 110-91-8
morpholine

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: 68928-13-2
morpholine-4-carbonyl fluoride

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 0.0333333h; Sealed tube;	99%

: 478945-43-6, 551925-01-0
C3H9F2Si(1-)*C7H18N3(1+)

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

A: 1006904-67-1
tris(dimethylamino)methylium trifluoromethanolate

B: 335-05-7
Trifluoromethanesulfonyl fluoride

Conditions

Conditions	Yield
In acetonitrile at -30℃;	A 98% B n/a

...Expand

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: desloratadine

: 4-(3-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidine-1-carbonyl fluoride

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 0.0333333h; Sealed tube;	98%

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: 769-92-6
4-tert-Butylaniline

: 78015-86-8
1,3-bis(4-(tert-butyl)phenyl)urea

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 1h; Sealed tube;	98%

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: 99-92-3
4-Aminoacetophenone

: 20782-48-3
1,3-bis(4-acetylphenyl)urea

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 1h; Sealed tube;	98%

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: 2834-91-5
8-amino-1-naphthol

: 1,3-bis(7-hydroxynaphthalen-1-yl)urea

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 1h; Sealed tube;	97%

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: 7480-35-5, 13286-59-4, 74165-73-4, 126456-43-7, 136030-00-7, 140632-19-5, 140632-20-8
1-amino-2,3-dihydro-1H-inden-2-ol

: 114364-45-3
3,3α,8,8α-tetrahydro-2H-indeno[1,2-d]oxazol-2-one

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 1h; Sealed tube;	97%

: 702-03-4
3-cyclohexylaminopropionitrile

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: (2-cyanoethyl)(cyclohexyl)carbamic fluoride

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 0.0333333h; Sealed tube;	97%

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: 14028-44-5
amoxapine

: 4-(2-chlorodibenzo[b,f][1,4]oxazepin-11-yl)piperazine-1-carbonyl fluoride

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 0.0833333h; Sealed tube;	97%

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: 30751-05-4
troxipide

: 3-(3,4,5-trimethoxybenzamido)piperidine-1-carbonyl fluoride

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 0.0833333h; Sealed tube;	97%

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: 103-49-1
dibenzylamine

: N,N-dibenzylcarbamoyl fluoride

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 0.0333333h; Solvent; Sealed tube;	96%
In acetonitrile at 20℃; for 0.166667h; Sealed tube; Large scale;	91%

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: 1744-22-5
Riluzole

: 1,3-bis(6-(trifluoromethoxy)benzo[d]thiazol-2-yl)urea

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 1h; Sealed tube;	96%

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: 106-49-0
p-toluidine

: 621-00-1
1,3-di-p-tolylurea

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 1h; Sealed tube;	96%

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: 371-40-4
4-fluoroaniline

: 370-22-9
N,N'-Di-(4-Fluorphenyl)-harnstoff

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 1h; Sealed tube;	96%

: 123-90-0
Thiomorpholin

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: thiomorpholine-4-carbonyl fluoride

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 0.0833333h; Sealed tube;	95%
In acetonitrile at 20℃; for 0.0333333h; Sealed tube;	95%

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: 101-83-7
N-cyclohexyl-cyclohexanamine

: dicyclohexylcarbamic fluoride

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 0.0333333h; Sealed tube;	95%

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: 92-67-1
4-Aminobiphenyl

: 95745-38-3
1,3-di([1,1'-biphenyl]-4-yl)urea

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 1h; Sealed tube;	95%

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: ethyl (E)-2-diazooct-3-enoate

: ethyl (E)-4-(trifluoromethoxy)oct-2-enoate

Conditions

Conditions	Yield
With silver fluoride In acetonitrile at -30 - 10℃; Inert atmosphere;	94%

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: ethyl 2-diazo-3-octenoate

: ethyl 4-trifluoromethoxy-2-octenoate

Conditions

Conditions	Yield
With silver fluoride In acetonitrile at -30 - 10℃; Inert atmosphere;	94%

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: 64-04-0
phenethylamine

: 5467-84-5
1,3-diphenethylurea

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 1h; Sealed tube;	94%

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: 1484-85-1
3,4-methylenedioxyphenylethylamine

: 1,3-bis(2-(benzo[d][1,3]dioxol-5-yl)ethyl)urea

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 0.25h; Sealed tube;	94%

: 1-(2-chloro-6-fluorobenzyl)piperazine

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: 4-(2-chloro-6-fluorobenzyl)piperazine-1-carbonyl fluoride

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 0.0333333h; Sealed tube;	94%

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: 56296-78-7
Adofen

: N-methyl-N-{3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl}carbamoyl fluoride

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 0.0333333h; Sealed tube;	94%

: 93-56-1
phenylethane 1,2-diol

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: 4427-92-3
4-Phenyl-1,3-dioxolan-2-one

Conditions

Conditions	Yield
With triethylamine In acetonitrile at 20℃; for 1h; Reagent/catalyst; Sealed tube;	94%

: 3582-05-6
trifluoromethyl trifluoromethanesulfonate

: 100-46-9
benzylamine

: 1466-67-7
1,3-dibenzylurea

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 1h; Sealed tube;	93%

Methanesulfonicacid, 1,1,1-trifluoro-, trifluoromethyl ester 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

Product Name

TRIFLUOROMETHANESULFONIC ACID TRIFLUOROMETHYL ESTER

Synthetic route

Methanesulfonicacid, 1,1,1-trifluoro-, trifluoromethyl ester Specification

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