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56425-84-4

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56425-84-4 Usage

Chemical Properties

Colorless transparent liquid

Uses

2-Methyl-1-[4-(trifluoromethoxy)phenyl]propan-1-one

Check Digit Verification of cas no

The CAS Registry Mumber 56425-84-4 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 5,6,4,2 and 5 respectively; the second part has 2 digits, 8 and 4 respectively.
Calculate Digit Verification of CAS Registry Number 56425-84:
(7*5)+(6*6)+(5*4)+(4*2)+(3*5)+(2*8)+(1*4)=134
134 % 10 = 4
So 56425-84-4 is a valid CAS Registry Number.
InChI:InChI=1/C11H11F3O2/c1-7(2)10(15)8-3-5-9(6-4-8)16-11(12,13)14/h3-7H,1-2H3

56425-84-4SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 18, 2017

Revision Date: Aug 18, 2017

1.Identification

1.1 GHS Product identifier

Product name 2-Methyl-1(4-trifluoromethoxyphenyl)propan-1-one

1.2 Other means of identification

Product number -
Other names 2-methyl-1-[4-(trifluoromethoxy)phenyl]propan-1-one

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:56425-84-4 SDS

56425-84-4Synthetic route

1-trifluoromethoxybenzene
456-55-3

1-trifluoromethoxybenzene

isobutyryl chloride
79-30-1

isobutyryl chloride

2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one
56425-84-4

2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one

Conditions
ConditionsYield
With hydrogen fluoride; boron trifluoride at 0℃; for 5h;90%
2-oxo-2-(4-(trifluoromethoxy)phenyl)acetic acid

2-oxo-2-(4-(trifluoromethoxy)phenyl)acetic acid

isobutyraldehyde
78-84-2

isobutyraldehyde

2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one
56425-84-4

2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one

Conditions
ConditionsYield
With dipotassium peroxodisulfate; iron(III)-acetylacetonate; di-tert-butyl peroxide In ethyl acetate at 120℃; for 2h; Sealed tube;64%
With dipotassium peroxodisulfate; iron(III)-acetylacetonate; di-tert-butyl peroxide In ethyl acetate at 120℃; for 12h;64%
C12H12F2O4

C12H12F2O4

2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one
56425-84-4

2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one

Conditions
ConditionsYield
With trifluorormethanesulfonic acid; selectfluor II; silver nitrate In water at 80℃; for 24h; Inert atmosphere; Schlenk technique;53%
4-(trifluoromethoxy)benzonitrile
332-25-2

4-(trifluoromethoxy)benzonitrile

isopropylmagnesium bromide
920-39-8

isopropylmagnesium bromide

2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one
56425-84-4

2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one

Conditions
ConditionsYield
With mercury In diethyl ether; toluene
4-(trifluoromethoxy)benzoyl chloride
36823-88-8

4-(trifluoromethoxy)benzoyl chloride

isopropylmagnesium chloride
1068-55-9

isopropylmagnesium chloride

2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one
56425-84-4

2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one

Conditions
ConditionsYield
With copper(l) iodide In tetrahydrofuran at -15 - 20℃; Inert atmosphere;
5-bromopyrimidine
4595-59-9

5-bromopyrimidine

2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one
56425-84-4

2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one

α-isopropyl-α-[p-(trifluoromethoxy)phenyl]-5-pyrimidinemethanol
56425-91-3

α-isopropyl-α-[p-(trifluoromethoxy)phenyl]-5-pyrimidinemethanol

Conditions
ConditionsYield
Stage #1: 5-bromopyrimidine With n-butyllithium In tetrahydrofuran at -78℃; for 1h; Inert atmosphere; Schlenk technique;
Stage #2: 2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one In tetrahydrofuran at -78℃; for 1h; Inert atmosphere;
70%
Stage #1: 5-bromopyrimidine With n-butyllithium In tetrahydrofuran; cyclohexane at -78℃; for 1h; Schlenk technique; Inert atmosphere;
Stage #2: 2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one In tetrahydrofuran; cyclohexene at 20℃; for 1h; Schlenk technique; Inert atmosphere;
70%
2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one
56425-84-4

2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one

5-pyrimidine lithium
133538-11-1

5-pyrimidine lithium

α-isopropyl-α-[p-(trifluoromethoxy)phenyl]-5-pyrimidinemethanol
56425-91-3

α-isopropyl-α-[p-(trifluoromethoxy)phenyl]-5-pyrimidinemethanol

Conditions
ConditionsYield
In tetrahydrofuran at -78 - 20℃;70%
2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one
56425-84-4

2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one

A

2,4,4-trimethyl-5-(4-(trifluoromethoxy)phenyl)-3,4-dihydro-2H-pyrrole 1-oxide

2,4,4-trimethyl-5-(4-(trifluoromethoxy)phenyl)-3,4-dihydro-2H-pyrrole 1-oxide

B

2,4,4-trimethyl-5-(4-(trifluoromethoxy)phenyl)-3,4-dihydro-2H-pyrrole 1-oxide

2,4,4-trimethyl-5-(4-(trifluoromethoxy)phenyl)-3,4-dihydro-2H-pyrrole 1-oxide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: sodium hydride / tetrahydrofuran / 0.5 h / 0 °C / Inert atmosphere
1.2: 8 h / 78 °C / Inert atmosphere
2.1: hydroxylamine hydrochloride; sodium acetate / methanol / 78 °C / Inert atmosphere
3.1: copper diacetate; sodium t-butanolate; tert-butyl alcohol; (R,R)-1,2-bis(2,5-diphenylphospholanyl)ethane / cyclohexane / 24 h / 10 °C / Inert atmosphere; Glovebox
View Scheme
2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one
56425-84-4

2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one

2,4,4-trimethyl-5-(4-(trifluoromethoxy)phenyl)-3,4-dihydro-2H-pyrrole 1-oxide

2,4,4-trimethyl-5-(4-(trifluoromethoxy)phenyl)-3,4-dihydro-2H-pyrrole 1-oxide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: sodium hydride / tetrahydrofuran / 0.5 h / 0 °C / Inert atmosphere
1.2: 8 h / 78 °C / Inert atmosphere
2.1: hydroxylamine hydrochloride; sodium acetate / methanol / 78 °C / Inert atmosphere
3.1: copper diacetate; 1,3-bis(mesityl)imidazolium chloride; sodium t-butanolate / toluene / 80 °C / Inert atmosphere; Glovebox
View Scheme
2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one
56425-84-4

2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one

(Z)-2,2-dimethyl-1-(4-(trifluoromethoxy)phenyl)pent-4-en-1-one oxime

(Z)-2,2-dimethyl-1-(4-(trifluoromethoxy)phenyl)pent-4-en-1-one oxime

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: sodium hydride / tetrahydrofuran / 0.5 h / 0 °C / Inert atmosphere
1.2: 8 h / 78 °C / Inert atmosphere
2.1: hydroxylamine hydrochloride; sodium acetate / methanol / 78 °C / Inert atmosphere
View Scheme
2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one
56425-84-4

2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one

allyl bromide
106-95-6

allyl bromide

2,2-dimethyl-1-(4-(trifluoromethoxy)phenyl)pent-4-en-1-one

2,2-dimethyl-1-(4-(trifluoromethoxy)phenyl)pent-4-en-1-one

Conditions
ConditionsYield
Stage #1: 2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one With sodium hydride In tetrahydrofuran at 0℃; for 0.5h; Inert atmosphere;
Stage #2: allyl bromide In tetrahydrofuran at 78℃; for 8h; Inert atmosphere;
2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one
56425-84-4

2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one

2,2,5,5-tetramethyl-4-methylene-1-(4-(trifluoromethoxy)phenyl)hexan-1-one O-perfluorobenzoyl oxime

2,2,5,5-tetramethyl-4-methylene-1-(4-(trifluoromethoxy)phenyl)hexan-1-one O-perfluorobenzoyl oxime

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: potassium tert-butylate / tert-butyl alcohol / 0.08 h / 20 °C / Inert atmosphere
1.2: 12 h / 20 - 90 °C
2.1: hydroxylamine hydrochloride; sodium acetate / methanol / 80 °C / Inert atmosphere
3.1: triethylamine / dichloromethane / 0 - 20 °C / Inert atmosphere
View Scheme
2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one
56425-84-4

2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one

C18H24F3NO2

C18H24F3NO2

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: potassium tert-butylate / tert-butyl alcohol / 0.08 h / 20 °C / Inert atmosphere
1.2: 12 h / 20 - 90 °C
2.1: hydroxylamine hydrochloride; sodium acetate / methanol / 80 °C / Inert atmosphere
View Scheme
2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one
56425-84-4

2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one

2-(bromomethyl)-3,3-dimethylbut-1-ene
3854-52-2

2-(bromomethyl)-3,3-dimethylbut-1-ene

C18H23F3O2

C18H23F3O2

Conditions
ConditionsYield
Stage #1: 2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-1-one With potassium tert-butylate In tert-butyl alcohol at 20℃; for 0.0833333h; Inert atmosphere;
Stage #2: 2-(bromomethyl)-3,3-dimethylbut-1-ene at 20 - 90℃; for 12h;

56425-84-4Relevant articles and documents

Experimental and Computational Studies of Palladium-Catalyzed Spirocyclization via a Narasaka-Heck/C(sp3or sp2)-H Activation Cascade Reaction

Wei, Wan-Xu,Li, Yuke,Wen, Ya-Ting,Li, Ming,Li, Xue-Song,Wang, Cui-Tian,Liu, Hong-Chao,Xia, Yu,Zhang, Bo-Sheng,Jiao, Rui-Qiang,Liang, Yong-Min

supporting information, p. 7868 - 7875 (2021/05/27)

The first synthesis of highly strained spirocyclobutane-pyrrolines via a palladium-catalyzed tandem Narasaka-Heck/C(sp3 or sp2)-H activation reaction is reported here. The key step in this transformation is the activation of a δ-C-H bond via an in situ generated σ-alkyl-Pd(II) species to form a five-membered spiro-palladacycle intermediate. The concerted metalation-deprotonation (CMD) process, rate-determining step, and energy barrier of the entire reaction were explored by density functional theory (DFT) calculations. Moreover, a series of control experiments was conducted to probe the rate-determining step and reversibility of the C(sp3)-H activation step.

Method for preparing aryl ketone based on iron-catalyzed free radical-free radical coupling reaction such as ketonic acid decarboxylation and fatty aldehyde de-carbonylation

-

Paragraph 0071-0072, (2020/05/05)

The invention discloses a method for preparing an aryl ketone derivative based on a free radical-free radical cross-coupling reaction such as ketonic acid decarboxylation and fatty aldehyde de-carbonylation. The method comprises the following steps: reacting aryl-substituted ketonic acid with fatty aldehyde under the catalytic action of ferric triacetylacetonate to generate an aryl ketone derivative; the gram-grade reaction can be realized by the method only by using 3mol% of an iron catalyst; and the method has the advantages of no need of consumption of a large amount of a Lewis acid catalyst or a stoichiometric organic metal reagent, mild reaction conditions, one-step reaction, few by-products, wide substrate application range and scalable reaction, and overcomes the defects of large catalyst consumption, insufficient functional group tolerance, many by-products and the like in the prior art.

Acylation du trifluoromethoxybenzene en catalyse HF-BF3

Desbois, Michel

, p. 885 - 890 (2007/10/02)

Friedel and Crafts acylation of trifluoromethoxy- and trifluoromethyl-thiobenzene fails to give ketones in a one step synthesis if chlorinated Lewis acids (AlCl3) are used, because of halogen exchange on the -OCF3 and -SCF3 groups.The use of a fluorinated catalyst system such as HF-BF3 avoids exchange reactions and acylation occurs smoothly under mild conditions: - Low temperature and pressure - High yields (very often >90 percent) - Very high para-regioselectivity.Related reactions such as formylation or sulfonylation can also be achieved under similar conditions.

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