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| CAS No.: | 5539-53-7 |
|---|---|
| Name: | acetyl Methanesulfonate |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C3H6O4S |
| Molecular Weight: | 138.144 |
| Synonyms: | Methanesulfonyl acetate;NSC 158252;AC1Q68QF;AC1L6I29;MolPort-003-910-908;AR-1J6737;CID292469; |
| Density: | 1.346 g/cm3 |
| Boiling Point: | 202.1 °C at 760 mmHg |
| Flash Point: | 76 °C |
| PSA: | 68.82000 |
| LogP: | 0.58990 |
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Specification
The Aceticacid, anhydride with methanesulfonic acid with CAS registry number of 5539-53-7 is also known as Methanesulfonyl acetate. The IUPAC name is Methylsulfonyl acetate. In addition, the formula is C3H6O4S and the molecular weight is 138.14.
Physical properties about Aceticacid, anhydride with methanesulfonic acid are: (1)ACD/LogP: -0.71; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 68.82Å2; (7)Index of Refraction: 1.431; (8)Molar Refractivity: 26.6 cm3; (9)Molar Volume: 102.5 cm3; (10)Polarizability: 10.54×10-24cm3; (11)Surface Tension: 40.9 dyne/cm; (12)Density: 1.346 g/cm3; (13)Flash Point: 76 °C; (14)Enthalpy of Vaporization: 43.83 kJ/mol; (15)Boiling Point: 202.1 °C at 760 mmHg; (16)Vapour Pressure: 0.298 mmHg at 25 °C.
Preparation of Aceticacid, anhydride with methanesulfonic acid: it is prepared by reaction of acetyl chloride with methanesulphonyltrifluoroacetic anhydride. The reaction occurs at 50 °C for 1 hour and products trifluoroacetyl chloride at the same time. The yield is about 86.5%.
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Uses of Aceticacid, anhydride with methanesulfonic acid: it is used to produce acetic acid 4-bromo-1-methyl-1,3a,4,5,6,6a-hexahydro-pentalen-2-yl ester by reaction with 4-exo-methyltricyclo[3.3.0.02,8]octan-3-one. The reaction occurs with reagent tetramethylammonium bromide and acetonitrile at ambient temperature for 24 hours. The yield is about 72%.
![Aceticacid, anhydride with methanesulfonic acid is used to produce acetic acid 4-bromo-1-methyl-1,3a,4,5,6,6a-hexahydro-pentalen-2-yl ester by reaction with 4-exo-methyltricyclo[3.3.0.02,8]octan-3-one.](/UserFilesUpload/Uses of Aceticacid, anhydride with methanesulfonic acid.png)
You can still convert the following datas into molecular structure:
1. SMILES: O=C(OS(=O)(=O)C)C
2. InChI: InChI=1/C3H6O4S/c1-3(4)7-8(2,5)6/h1-2H3
3. InChIKey: SMQSMQUBQPWGAO-UHFFFAOYAJ
4. Std. InChI: InChI=1S/C3H6O4S/c1-3(4)7-8(2,5)6/h1-2H3
5. Std. InChIKey: SMQSMQUBQPWGAO-UHFFFAOYSA-N