CAS No.5000-46-4,METHYLSULFONYLACETONE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	5000-46-4
Name:	METHYLSULFONYLACETONE
Article Data:	10

Formula:	C₄H₈O₃S
Molecular Weight:	136.172
Synonyms:	2-Propanone,(methylsulfonyl)- (7CI);(Methylsulfonyl)acetone;1-(Methylsulfonyl)-2-propanone;Methanesulfonylacetone;NSC 35395;1-(Methylsulfonyl)propan-2-one;
EINECS:	225-665-6
Density:	1.208 g/cm³
Melting Point:	48-52 °C(lit.)
Boiling Point:	300.8 °C at 760 mmHg
Flash Point:	179.4 °C
Solubility:	Insoluble in water.
Appearance:	White crystalline powder
Safety:	22-24/25
PSA:	59.59000
LogP:	0.70080

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Specification

The 2-Propanone,1-(methylsulfonyl)-, with the CAS registry number 5000-46-4, is also known as Methylsulfonylacetone. Its EINECS number is 225-665-6. It belongs to the product categories of Organic Building Blocks; Sulfones; Sulfur Compounds. This chemical's molecular formula is C₄H₈O₃S and molecular weight is 136.17. What's more, its systematic name is 1-(Methylsulfonyl)propan-2-one. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. What's more, it should be protected from light. When using it, you can't breathe dust and you need avoid contact with skin and eyes.

Physical properties of 2-Propanone,1-(methylsulfonyl)- are: (1)ACD/LogP: -1.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.1; (4)ACD/LogD (pH 7.4): -1.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.03; (8)ACD/KOC (pH 7.4): 6.03; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 59.59 Å²; (13)Index of Refraction: 1.436; (14)Molar Refractivity: 29.49 cm³; (15)Molar Volume: 112.7 cm³; (16)Polarizability: 11.69×10^-24cm³; (17)Surface Tension: 37.8 dyne/cm; (18)Density: 1.208 g/cm³; (19)Flash Point: 179.4 °C; (20)Enthalpy of Vaporization: 54.09 kJ/mol; (21)Boiling Point: 300.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0011 mmHg at 25°C.

Uses of 2-Propanone,1-(methylsulfonyl)-: it can be used to produce 2-(Methylsulfonylmethyl)-chinolin at the ambient temperature. It will need reagent acetic anhydride and solvent 1,2-dimethoxy-ethane. The yield is about 62%.

2-Propanone,1-(methylsulfonyl)- can be used to produce 2-(Methylsulfonylmethyl)-chinolin at the ambient temperature

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)CS(=O)(=O)C
(2)InChI: InChI=1S/C4H8O3S/c1-4(5)3-8(2,6)7/h3H2,1-2H3
(3)InChIKey: NWEYGXQKFVGUFR-UHFFFAOYSA-N