CAS No.56425-84-4,2-Methyl-1[4-(trifluoromethoxy)phenyl] propan-1-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	56425-84-4
Name:	2-Methyl-1[4-(trifluoromethoxy)phenyl] propan-1-one
Article Data:	12

Formula:	C₁₁H₁₁F₃O₂
Molecular Weight:	232.202
Synonyms:	Isopropylp-trifluoromethoxyphenyl ketone;2-Methyl-1-(4-trifluoromethoxyphenyl)-1-propanone;4-Trifluoromethoxy-isobutylrophenone;
EINECS:	260-171-4
Density:	1.192 g/cm³
Melting Point:	17 °C
Boiling Point:	247.5 °C at 760 mmHg
Flash Point:	100.5 °C
PSA:	26.30000
LogP:	3.42390

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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Yield

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

Conditions	Yield
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

Conditions	Yield
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

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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