Name: 3'-METHYL-2,2,2-TRIFLUOROACETOPHENONE
SKU: 1736-06-7

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Basic Information

Molecular Structure:
CAS No.:	1736-06-7
Name:	3'-METHYL-2,2,2-TRIFLUOROACETOPHENONE
Article Data:	10

Formula:	C₉H₇F₃O
Molecular Weight:	188.149
Synonyms:	a,a,a-Trifluoro-m-methylacetophenone;Acetophenone,2,2,2-trifluoro-3'-methyl- (7CI,8CI);1-(3-Methylphenyl)-2,2,2-trifluoroethanone;2,2,2-Trifluoro-3'-methylacetophenone;m-Methyl-a,a,a-trifluoroacetophenone;2,2,2-Trifluoro-1-m-tolyl-ethanone;3'-Methyl-2,2,2-trifluoroacetophenone;
Density:	1.224 g/cm³
Boiling Point:	194.8 °C at 760 mmHg
Flash Point:	78.2 °C
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	17.07000
LogP:	2.74000

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Specification

The Ethanone,2,2,2-trifluoro-1-(3-methylphenyl)-, with the CAS registry number 1736-06-7, is also known as 3'-Methyl-2,2,2-trifluoroacetophenone. This chemical's molecular formula is C₉H₇F₃O and molecular weight is 188.15. What's more, its systematic name is 2,2,2-trifluoro-1-(3-methylphenyl)ethanone.

Physical properties of Ethanone,2,2,2-trifluoro-1-(3-methylphenyl)- are: (1)ACD/LogP: 2.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.61; (4)ACD/LogD (pH 7.4): 2.61; (5)ACD/BCF (pH 5.5): 56.61; (6)ACD/BCF (pH 7.4): 56.61; (7)ACD/KOC (pH 5.5): 625.68; (8)ACD/KOC (pH 7.4): 625.68; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.453; (14)Molar Refractivity: 41.56 cm³; (15)Molar Volume: 153.6 cm³; (16)Polarizability: 16.47×10^-24cm³; (17)Surface Tension: 28.1 dyne/cm; (18)Density: 1.224 g/cm³; (19)Flash Point: 78.2 °C; (20)Enthalpy of Vaporization: 43.1 kJ/mol; (21)Boiling Point: 194.8 °C at 760 mmHg; (22)Vapour Pressure: 0.433 mmHg at 25°C.

Preparation of Ethanone,2,2,2-trifluoro-1-(3-methylphenyl)-: this chemical can be prepared by trifluoroacetic acid and 1-bromo-3-methyl-benzene by heating. This reaction will need reagent Mg and solvent diethyl ether with the reaction time of 2 hours. The yield is about 77%.

Ethanone,2,2,2-trifluoro-1-(3-methylphenyl)- can be prepared by trifluoroacetic acid and 1-bromo-3-methyl-benzene by heating

Uses of Ethanone,2,2,2-trifluoro-1-(3-methylphenyl)-: it can be used to produce m-methyl-a-trifluoromethylbenzyl alcohol at the temperature of 20 °C. It will need reagent NaBH₄ and solvents methanol, H₂O with the reaction time of 5 hours. The yield is about 94%.

Ethanone,2,2,2-trifluoro-1-(3-methylphenyl)- can be used to produce m-methyl-a-trifluoromethylbenzyl alcohol at the temperature of 20 °C

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC=CC(=C1)C(=O)C(F)(F)F
(2)InChI: InChI=1S/C9H7F3O/c1-6-3-2-4-7(5-6)8(13)9(10,11)12/h2-5H,1H3
(3)InChIKey: NOHRMVQCINHTNH-UHFFFAOYSA-N