acetyl Methanesulfonate

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: 68.82Ų; (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%.

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[3.3.0.0^2,8]octan-3-one. The reaction occurs with reagent tetramethylammonium bromide and acetonitrile at ambient temperature for 24 hours. The yield is about 72%.

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