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Ethanone,1-[4-(ethylsulfonyl)phenyl]-

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Name

Ethanone,1-[4-(ethylsulfonyl)phenyl]-

EINECS N/A
CAS No. 99186-50-2 Density 1.184 g/cm3
PSA 59.59000 LogP 2.76360
Solubility N/A Melting Point 110-112 °C
Formula C10H12O3S Boiling Point 393.4 °C at 760 mmHg
Molecular Weight 212.27 Flash Point 243.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 99186-50-2 (4-ETHYLSULFONYLACETOPHENONE) Hazard Symbols IrritantXi
Synonyms

Acetophenone,4'-(ethylsulfonyl)- (6CI);

Article Data 3

Ethanone,1-[4-(ethylsulfonyl)phenyl]- Specification

The Ethanone,1-[4-(ethylsulfonyl)phenyl]-, with its CAS registry number 99186-50-2, has the systematic name of 1-[4-(ethylsulfonyl)phenyl]ethanone. And it has the molecular formula of C10H12O3S and the molecular weight of 212.27. When you are using it, you should be careful, for this is irritant which may cause inflammation to the skin or other mucous membranes.

The characteristics of Ethanone,1-[4-(ethylsulfonyl)phenyl]- are as follows: (1)ACD/LogP: 1.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 3; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 76; (8)ACD/KOC (pH 7.4): 76; (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: 1.517; (14)Molar Refractivity: 54.198 cm3; (15)Molar Volume: 179.248 cm3; (16)Polarizability: 21.486×10-24cm3; (17)Surface Tension: 38.645 dyne/cm; (18)Density: 1.184 g/cm3; (19)Flash Point: 243.145 °C; (20)Enthalpy of Vaporization: 64.325 kJ/mol; (21)Boiling Point: 393.376 °C at 760 mmHg.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:O=S(=O)(CC)c1ccc(cc1)C(C)=O
(2)InChI:InChI=1/C10H12O3S/c1-3-14(12,13)10-6-4-9(5-7-10)8(2)11/h4-7H,3H2,1-2H3
(3)InChIKey:KICSQJXULGTAGC-UHFFFAOYAZ
(4)Std. InChI:InChI=1S/C10H12O3S/c1-3-14(12,13)10-6-4-9(5-7-10)8(2)11/h4-7H,3H2,1-2H3
(5)Std. InChIKey:KICSQJXULGTAGC-UHFFFAOYSA-N

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