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386715-52-2

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Basic Information
CAS No.: 386715-52-2
Name: 2-(METHYLSULFONYL)-1-[4-(TRIFLUOROMETHYL)PHENYL]ETHANONE
Article Data: 6
Molecular Structure:
Molecular Structure of 386715-52-2 (2-(METHYLSULFONYL)-1-[4-(TRIFLUOROMETHYL)PHENYL]ETHANONE)
Formula: C10H9F3O3S
Molecular Weight: 266.241
Synonyms: 4-(METHYLSULFONYLACETYL)BENZOTRIFLUORIDE;4-(METHYLSULPHONYLACETYL)BENZOTRIFLUORIDE;2-(METHYLSULFONYL)-1-[4-(TRIFLUOROMETHYL)PHENYL]ETHANONE;1-[4-(TRIFLUOROMETHYL)BENZOYL]DIMETHYLSULFONE;1-4[-(TRIFLUOROMETHYL)FLUOROPHENYL]-2-(METHYLSULFONYL)ETHANONE;1-[4-(TRIFLUOROMETHYL)BENZOYL]DIMETHYLSULPHONE
Density: 1.386g/cm3
Melting Point: 100-102°C
Boiling Point: 419.3 °C at 760 mmHg
Flash Point: 207.4 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36/37/39
PSA: 59.59000
LogP: 3.01350
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Specification

The Ethanone,2-(methylsulfonyl)-1-[4-(trifluoromethyl)phenyl]-, with CAS registry number 386715-52-2, has the systematic name of 2-(methylsulfonyl)-1-[4-(trifluoromethyl)phenyl]ethanone. And the chemical formula of this chemical is C10H9F3O3S. Its molecular weight is 266.24.

Physical properties of Ethanone,2-(methylsulfonyl)-1-[4-(trifluoromethyl)phenyl]-: (1)ACD/LogP: 1.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.23; (4)ACD/LogD (pH 7.4): 1.23; (5)ACD/BCF (pH 5.5): 5.1; (6)ACD/BCF (pH 7.4): 5.1; (7)ACD/KOC (pH 5.5): 111.75; (8)ACD/KOC (pH 7.4): 111.75; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 59.59 Å2; (13)Index of Refraction: 1.48; (14)Molar Refractivity: 54.56 cm3; (15)Molar Volume: 192 cm3; (16)Polarizability: 21.63×10-24cm3; (17)Surface Tension: 36.7 dyne/cm; (18)Density: 1.386 g/cm3; (19)Flash Point: 207.4 °C; (20)Enthalpy of Vaporization: 67.3 kJ/mol; (21)Boiling Point: 419.3 °C at 760 mmHg; (22)Vapour Pressure: 3.06E-07 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Ethanone,2-(methylsulfonyl)-1-[4-(trifluoromethyl)phenyl]- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If 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: FC(F)(F)c1ccc(C(=O)CS(=O)(=O)C)cc1
(2)InChI: InChI=1/C10H9F3O3S/c1-17(15,16)6-9(14)7-2-4-8(5-3-7)10(11,12)13/h2-5H,6H2,1H3
(3)InChIKey: RFYXRUBKCQDSQT-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C10H9F3O3S/c1-17(15,16)6-9(14)7-2-4-8(5-3-7)10(11,12)13/h2-5H,6H2,1H3
(5)Std. InChIKey: RFYXRUBKCQDSQT-UHFFFAOYSA-N