-
Name
4-ETHYLSULFONYLACETOPHENONE
- EINECS
- CAS No. 99186-50-2
- Article Data3
- CAS DataBase
- Density 1.184 g/cm3
- Solubility
- 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
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
-
Hazard Symbols
Xi
- Synonyms Acetophenone,4'-(ethylsulfonyl)- (6CI);
- PSA 59.59000
- LogP 2.76360
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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