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394-59-2

Basic Information
CAS No.: 394-59-2
Name: Ethanone,2,2,2-trifluoro-1-(4-methylphenyl)-
Molecular Structure:
Molecular Structure of 394-59-2 (Ethanone,2,2,2-trifluoro-1-(4-methylphenyl)-)
Formula: C9H7F3O
Molecular Weight: 188.15
Synonyms: Acetophenone,2,2,2-trifluoro-4'-methyl- (6CI,7CI,8CI);1-Methyl-4-(trifluoroacetyl)benzene;2,2,2-Trifluoro-1-(4-methylphenyl)ethanone;2,2,2-Trifluoro-4'-methylacetophenone;4-Methyl-a,a,a-trifluoroacetophenone;4-Methylphenyl trifluoromethyl ketone;4'-Methyl-2,2,2-trifluoroacetophenone;NSC 142255;Trifluoromethyl 4-methylphenyl ketone;Trifluoromethyl p-tolylketone;p-Methyl-a,a,a-trifluoroacetophenone;p-Trifluoroacetyltoluene;a,a,a-Trifluoro-p-methylacetophenone;
EINECS:
Density: 1.224 g/cm3
Melting Point: 5 °C
Boiling Point: 194.5 °C at 760 mmHg
Flash Point: 78.1 °C
Solubility:
Appearance:
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36/37/39
Transport Information:
PSA: 17.07000
LogP: 2.74000
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Specification

The Ethanone,2,2,2-trifluoro-1-(4-methylphenyl)- is an organic compound with the formula C9H7F3O. The IUPAC name of this chemical is 2,2,2-trifluoro-1-(4-methylphenyl)ethanone. With the CAS registry number 394-59-2, it is also named as 4-(Trifluoroacetyl)toluene.

Physical properties about Ethanone,2,2,2-trifluoro-1-(4-methylphenyl)- are: (1)ACD/LogP: 2.61; (2)ACD/LogD (pH 5.5): 2.61; (3)ACD/LogD (pH 7.4): 2.61; (4)ACD/BCF (pH 5.5): 56.61; (5)ACD/BCF (pH 7.4): 56.61; (6)ACD/KOC (pH 5.5): 625.68; (7)ACD/KOC (pH 7.4): 625.68; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 17.07 Å2; (11)Index of Refraction: 1.453; (12) Molar Refractivity: 41.56 cm3; (13)Molar Volume: 153.6 cm3; (14)Polarizability: 16.47×10-24cm3; (15)Surface Tension: 28.1 dyne/cm; (16)Density: 1.224 g/cm3; (17)Flash Point: 78.1 °C; (18)Enthalpy of Vaporization: 43.07 kJ/mol; (19)Boiling Point: 194.5 °C at 760 mmHg; (20)Vapour Pressure: 0.439 mmHg at 25°C.

Preparation: this chemical can be prepared by p-tolyl-magnesium bromide and trifluoroacetic acid. This reaction will need reagent diethyl ether by heating.

Uses of Ethanone,2,2,2-trifluoro-1-(4-methylphenyl)-: it can be used to produce 4-trifluoroacetylbenzoic acid. It will need reagent Jones oxidation. The yield is about 49%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of 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: O=C(c1ccc(cc1)C)C(F)(F)F
(2)InChI: InChI=1/C9H7F3O/c1-6-2-4-7(5-3-6)8(13)9(10,11)12/h2-5H,1H3
(3)InChIKey: DYILUJUELMWXAL-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C9H7F3O/c1-6-2-4-7(5-3-6)8(13)9(10,11)12/h2-5H,1H3
(5)Std. InChIKey: DYILUJUELMWXAL-UHFFFAOYSA-N