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Cas Database

Name

3,3-Dimethyl-1-(trifluoromethyl)-1,2-benziodoxole

EINECS

N/A

CAS No.

887144-97-0

Density

N/A

PSA

9.23000

LogP

4.06270

Solubility

N/A

Melting Point

75-79 oC

Formula

C₁₀H₁₀F₃IO

Boiling Point

N/A

Molecular Weight

330.089

Flash Point

N/A

Transport Information

N/A

Appearance

N/A

Safety

Hazard Codes	Xi
Risk Statements	36/37/38
Safety Statements	26-36/37

Risk Codes

R36/37/38

Molecular Structure

Hazard Symbols

Synonyms

1,3-Dihydro-3,3-dimethyl-1-(trifluoromethyl)-1,2-benziodoxole, Tognis Reagent;3,3-Dimethyl-1-(trifluoromethyl)-1,2-benziodoxole;1-Trifluoromethyl-3,3-dimethyl-1,2-benziodoxole;Tognis Reagent;1,3-dihydro-3,3-diMethyl-1-(trifluoroMethyl)-1,2-benziodoxole;1,3-Dhydro-3,3-diMethyl-1-(trifluoroMethyl)-1,2-benziodoxole;3,3-DMethyl-1-(trifluoroMethyl)-1,2-benziodoxole;1,3-Dihydro-3,3-diMethyl-1-(trifluoroMethyl)-1,2-b

Article Data

3,3-Dimethyl-1-(trifluoromethyl)-1,2-benziodoxole Synthetic route

: 69352-04-1
1-chloro-1,3-dihydro-3,3-dimethyl-1,2-benziodoxole

: 81290-20-2
(trifluoromethyl)trimethylsilane

: 887144-97-0
Togni's reagent

Conditions

Conditions	Yield
With fluoride In acetonitrile	93%
With potassium acetate; tetrabutylammonium triphenyldifluorosilicate In acetonitrile at -17 - 20℃; for 22h;	89%
Stage #1: 1-chloro-1,3-dihydro-3,3-dimethyl-1,2-benziodoxole With potassium acetate In acetonitrile at 20℃; for 1h; Schlenk technique; Inert atmosphere; Stage #2: (trifluoromethyl)trimethylsilane With tetrabutylammonium triphenyldifluorosilicate In acetonitrile at -17 - 20℃; for 19h; Schlenk technique; Inert atmosphere;	85%

: 81290-20-2
(trifluoromethyl)trimethylsilane

: 175786-58-0
3,3-dimethyl-1λ3-benzo[d][1,2]iodoxol-1(3H)-yl acetate

: 887144-97-0
Togni's reagent

Conditions

Conditions	Yield
With cesium fluoride In acetonitrile at 23℃; for 16h; Inert atmosphere; Darkness;	77%
With cesium fluoride In acetonitrile at 20℃; for 16h;	46%
With fluoride

: 69352-04-1
1-chloro-1,3-dihydro-3,3-dimethyl-1,2-benziodoxole

: 887144-97-0
Togni's reagent

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 100 percent / acetonitrile / 15 h / 20 °C 2: 46 percent / CsF / acetonitrile / 16 h / 20 °C View Scheme
Multi-step reaction with 2 steps 1: potassium fluoride / acetonitrile / 12 h / 20 °C / Inert atmosphere 2: (trifluoromethyl)trimethylsilane / acetonitrile / 1 h / -10 °C / Inert atmosphere View Scheme

: 69352-05-2
2-(2-iodophenyl)propan-2-ol

: 887144-97-0
Togni's reagent

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: tBuOCl 2: 100 percent / acetonitrile / 15 h / 20 °C 3: 46 percent / CsF / acetonitrile / 16 h / 20 °C View Scheme
Multi-step reaction with 3 steps 1: trichloroisocyanuric acid / acetonitrile / 0.17 h / 75 °C / Inert atmosphere; Reflux 2: potassium fluoride / acetonitrile / 12 h / 20 °C / Inert atmosphere 3: (trifluoromethyl)trimethylsilane / acetonitrile / 1 h / -10 °C / Inert atmosphere View Scheme

: 88-67-5
2-Iodobenzoic acid

: 887144-97-0
Togni's reagent

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 14 h / 23 °C 2.1: diethyl ether / 3 h / 0 - 23 °C / Inert atmosphere 2.2: 1 h / 23 °C / Inert atmosphere 3.1: acetonitrile / 16 h / 23 °C / Inert atmosphere; Darkness 4.1: cesium fluoride / acetonitrile / 16 h / 23 °C / Inert atmosphere; Darkness View Scheme

: 610-97-9
o-iodo-methyl-benzoic acid

: 887144-97-0
Togni's reagent

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: diethyl ether / 3 h / 0 - 23 °C / Inert atmosphere 1.2: 1 h / 23 °C / Inert atmosphere 2.1: acetonitrile / 16 h / 23 °C / Inert atmosphere; Darkness 3.1: cesium fluoride / acetonitrile / 16 h / 23 °C / Inert atmosphere; Darkness View Scheme
Multi-step reaction with 4 steps 1: diethyl ether / -30 °C / Inert atmosphere 2: trichloroisocyanuric acid / acetonitrile / 0.17 h / 75 °C / Inert atmosphere; Reflux 3: potassium fluoride / acetonitrile / 12 h / 20 °C / Inert atmosphere 4: (trifluoromethyl)trimethylsilane / acetonitrile / 1 h / -10 °C / Inert atmosphere View Scheme
Multi-step reaction with 3 steps 1.1: magnesium / diethyl ether / 16.67 h / 0 - 20 °C / Inert atmosphere; Reflux 2.1: tert-butylhypochlorite / dichloromethane / 17 h / 0 °C / Darkness; Inert atmosphere 3.1: potassium acetate / acetonitrile / 1 h / 20 °C / Schlenk technique; Inert atmosphere 3.2: 19 h / -17 - 20 °C / Schlenk technique; Inert atmosphere View Scheme

: 1391728-13-4
1-fluoro-3,3-dimethyl-1,3-dihydro-1λ3-benzo[d][1,2]iodaoxole

: 887144-97-0
Togni's reagent

Conditions

Conditions	Yield
With (trifluoromethyl)trimethylsilane In acetonitrile at -10℃; for 1h; Inert atmosphere;	29.7 g

: 134-20-3
2-carbomethoxyaniline

: 887144-97-0
Togni's reagent

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: sulfuric acid; sodium nitrite / water / 0 - 7 °C / Inert atmosphere 1.2: 1.58 h / -5 - 80 °C / Inert atmosphere 2.1: diethyl ether / -30 °C / Inert atmosphere 3.1: trichloroisocyanuric acid / acetonitrile / 0.17 h / 75 °C / Inert atmosphere; Reflux 4.1: potassium fluoride / acetonitrile / 12 h / 20 °C / Inert atmosphere 5.1: (trifluoromethyl)trimethylsilane / acetonitrile / 1 h / -10 °C / Inert atmosphere View Scheme

Yield

Multi-step reaction with 5 steps
1.1: sulfuric acid; sodium nitrite / water / 0 - 7 °C / Inert atmosphere
1.2: 1.58 h / -5 - 80 °C / Inert atmosphere
2.1: diethyl ether / -30 °C / Inert atmosphere
3.1: trichloroisocyanuric acid / acetonitrile / 0.17 h / 75 °C / Inert atmosphere; Reflux
4.1: potassium fluoride / acetonitrile / 12 h / 20 °C / Inert atmosphere
5.1: (trifluoromethyl)trimethylsilane / acetonitrile / 1 h / -10 °C / Inert atmosphere
View Scheme

: 69352-04-1
1-chloro-1,3-dihydro-3,3-dimethyl-1,2-benziodoxole

: 75-46-7
trifluoromethan

: 887144-97-0
Togni's reagent

Conditions

Conditions	Yield
Stage #1: trifluoromethan With C12H24KO6(1+)*C13H25B3N3(1-) In tetrahydrofuran at 0 - 20℃; Inert atmosphere; Stage #2: 1-chloro-1,3-dihydro-3,3-dimethyl-1,2-benziodoxole In tetrahydrofuran at 20℃; for 0.166667h; Inert atmosphere;	78 %Spectr.
Stage #1: trifluoromethan With 18-crown-6 ether; benzyl potassium; hexamethylborazine In tetrahydrofuran at 0℃; for 1.33333h; Sealed tube; Stage #2: 1-chloro-1,3-dihydro-3,3-dimethyl-1,2-benziodoxole In tetrahydrofuran at 0℃;

: 69352-04-1
1-chloro-1,3-dihydro-3,3-dimethyl-1,2-benziodoxole

: C4H8O*C12H24KO6(1+)*C7H18B3F3N3(1-)

: 887144-97-0
Togni's reagent

Conditions

Conditions	Yield
In tetrahydrofuran at 25℃; for 0.166667h; Inert atmosphere; Glovebox;	78 %Spectr.

3,3-Dimethyl-1-(trifluoromethyl)-1,2-benziodoxole Specification

The 3,3-Dimethyl-1-(trifluoromethyl)-1,2-benziodoxole with cas registry number of 887144-97-0, whose systematic name is 3,3-dimethyl-1-(trifluoromethyl)-1,3-dihydro-1lambda~3~,2-benziodoxole. And it is also named 1,3-Dihydro-3,3-dimethyl-1-(trifluoromethyl)-1,2-benziodoxole, Tognis Reagent.

When you are using this chemical, please be cautious about it as the following:
The 3,3-Dimethyl-1-(trifluoromethyl)-1,2-benziodoxole irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES:FC(F)(F)I2OC(c1ccccc12)(C)C;
(2)InChI:InChI=1/C10H10F3IO/c1-9(2)7-5-3-4-6-8(7)14(15-9)10(11,12)13/h3-6H,1-2H3;
(3)InChIKey:HVAPLSNCVYXFDQ-UHFFFAOYAK;
(4)Std. InChI:InChI=1S/C10H10F3IO/c1-9(2)7-5-3-4-6-8(7)14(15-9)10(11,12)13/h3-6H,1-2H3;
(5)Std. InChIKey:HVAPLSNCVYXFDQ-UHFFFAOYSA-N.

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