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| CAS No.: | 4455-15-6 |
|---|---|
| Name: | ETHYL METHANESULFONYLACETATE |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C5H10O4S |
| Molecular Weight: | 166.198 |
| Synonyms: | Aceticacid, (methylsulfonyl)-, ethyl ester (7CI,8CI,9CI);(Methylsulfonyl)acetic acidethyl ester;Ethyl (methylsulfonyl)acetate;Ethyl 2-(methanesulfonyl)acetate;Ethyl 2-methylsulfonylacetate;Ethyl methanesulfonylacetate;NSC 227886; |
| EINECS: | 224-702-3 |
| Density: | 1.225 g/cm3 |
| Boiling Point: | 305.1 °C at 760 mmHg |
| Flash Point: | 138.3 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/38 |
| Safety: | 23-24/25 |
| PSA: | 68.82000 |
| LogP: | 0.67490 |
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Specification
This chemical is called Ethyl (methylsulphonyl)acetate, and its CAS registry number is 4455-15-6. With the molecular formula of C5H10O4S, its molecular weight is 166.20. In addition, this chemical should be sealed in the cool and dry place.
Other characteristics of the Ethyl (methylsulphonyl)acetate can be summarised as followings: (1)ACD/LogP: -0.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.23; (4)ACD/LogD (pH 7.4): -0.23; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.83; (8)ACD/KOC (pH 7.4): 17.83; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 68.82 Å2; (13)Index of Refraction: 1.441; (14)Molar Refractivity: 35.86 cm3; (15)Molar Volume: 135.5 cm3; (16)Polarizability: 14.21×10-24cm3; (17)Surface Tension: 39 dyne/cm; (18)Density: 1.225 g/cm3; (19)Flash Point: 138.3 °C; (20)Enthalpy of Vaporization: 54.55 kJ/mol; (21)Boiling Point: 305.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000839 mmHg at 25°C.
Uses of this chemical: The Ethyl (methylsulphonyl)acetate could react with quinoline 1-oxide, and obtain the methanesulfonyl-quinolin-2-yl-acetic acid ethyl ester. This reaction needs the reagent of acetic anhydride, and the solvent of 1,2-dimethoxy-ethane. The yield is 61 %. This reaction needs the ambient temperature.
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When you are using this chemical, please be cautious about it as the following: Do not breathe vapour. Avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC)CS(=O)(=O)C
2.InChI: InChI=1/C5H10O4S/c1-3-9-5(6)4-10(2,7)8/h3-4H2,1-2H3
3.InChIKey: OCCWQCYBCZADCE-UHFFFAOYAQ