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

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

 EINECS 260-171-4
CAS No. 56425-84-4 Density 1.192 g/cm3
PSA 26.30000 LogP 3.42390
Solubility N/A Melting Point 17 °C
Formula C11H11F3O2 Boiling Point 247.5 °C at 760 mmHg
Molecular Weight 232.202 Flash Point 100.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 56425-84-4 (2-Methyl-1[4-(trifluoromethoxy)phenyl] propan-1-one) Hazard Symbols N/A
Synonyms

Isopropylp-trifluoromethoxyphenyl ketone;2-Methyl-1-(4-trifluoromethoxyphenyl)-1-propanone;4-Trifluoromethoxy-isobutylrophenone;

Article Data 12

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

456-55-3

1-trifluoromethoxybenzene

79-30-1

isobutyryl chloride

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

78-84-2

isobutyraldehyde

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

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%
332-25-2

4-(trifluoromethoxy)benzonitrile

920-39-8

isopropylmagnesium bromide

56425-84-4

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

Conditions
ConditionsYield
With mercury In diethyl ether; toluene
36823-88-8

4-(trifluoromethoxy)benzoyl chloride

1068-55-9

isopropylmagnesium chloride

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;
4595-59-9

5-bromopyrimidine

56425-84-4

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

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%
56425-84-4

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

133538-11-1

5-pyrimidine lithium

56425-91-3

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

Conditions
ConditionsYield
In tetrahydrofuran at -78 - 20℃;70%
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

B

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
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

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
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

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 Specification

The IUPAC name of 2-Methyl-1[4-(trifluoromethoxy)phenyl] propan-1-one is 2-methyl-1-[4-(trifluoromethoxy)phenyl]propan-1-one. With the CAS registry number 56425-84-4, it is also named as 4-Trifluoromethoxy-isobutylrophenone. In addition, its molecular formula is C11H11F3O2 and molecular weight is 232.20.

The other characteristics of this product can be summarized as: (1)EINECS: 260-171-4; (2)ACD/LogP: 3.65; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3.65; (5)ACD/LogD (pH 7.4): 3.65; (6)ACD/BCF (pH 5.5): 352.47; (7)ACD/BCF (pH 7.4): 352.47; (8)ACD/KOC (pH 5.5): 2316.52; (9)ACD/KOC (pH 7.4): 2316.52; (10)#H bond acceptors: 2; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 3; (13)Index of Refraction: 1.453; (14)Molar Refractivity: 52.64 cm3; (15)Molar Volume: 194.7 cm3; (16)Surface Tension: 28.4 dyne/cm; (17)Density: 1.192 g/cm3; (18)Flash Point: 100.5 °C; (19)Melting Point: 17 °C; (20)Enthalpy of Vaporization: 48.46 kJ/mol; (21)Boiling Point: 247.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0256 mmHg at 25 °C.

Preparation of 2-Methyl-1[4-(trifluoromethoxy)phenyl] propan-1-one: this chemical can be prepared by the reaction of Isobutyryl chloride with Phenyl-trifluoromethyl ether.



This reaction needs HF and BF3 at temperature of 0 °C for 5 hours. The yield is 90 %.

People can use the following data to convert to the molecule structure.
(1)SMILES: FC(F)(F)Oc1ccc(cc1)C(=O)C(C)C
(2)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
(3)InChIKey: LRLLMOWTLDDQIW-UHFFFAOYAP

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