AG003D3N

5000-46-4 | Methylsulfonylacetone

AG003D3N

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CAS Number	5000-46-4
Catalog Number	AG003D3N(AGN-PC-0JLRJA)
Chemical Name	Methylsulfonylacetone
EC Number	225-665-6
IUPAC Name	1-methylsulfonylpropan-2-one
InChI	InChI=1S/C4H8O3S/c1-4(5)3-8(2,6)7/h3H2,1-2H3
InChI Key	NWEYGXQKFVGUFR-UHFFFAOYSA-N
MDL Number	MFCD00014745
Molecular Formula	C4H8O3S
Molecular Weight	136.1695
NSC Number	35395
SMILES	CC(CS(=O)(C)=O)=O
Synonyms	5000-46-4, METHYLSULFONYLACETONE, 1-(Methylsulfonyl)propan-2-one, Methanesulfonylacetone, 1-(methylsulfonyl)acetone, 1-(Methylsulphonyl)acetone, 1-methanesulfonylpropan-2-one, 1-methylsulfonylpropan-2-one, NWEYGXQKFVGUFR-UHFFFAOYSA-N, 2-Propanone, 1-(methylsulfonyl)-, MFCD00014745, Methylsulfonylaceton, NSC35395, EINECS 225-665-6, methylsulphonylacetone, methanesulphonylacetone, 1-Mesyl-2-propanone, ACMC-1ALDX, AC1Q5CJG, AC1L2VS1, 1-methylsulfonyl-2-propanone, SCHEMBL455088, 1-methanesulfonyl-propan-2-one, CTK4J1950, DTXSID00198178, 2-Propanone,1-(methylsulfonyl)-, ZINC1667598, NSC-35395, AKOS005206988, NE18707, AJ-29075, CJ-27038, TR-017917, FT-0628296, EN300-75076, I14-27168, C4-H8-O3-S, KST-1B4750, CID78695, AR-1B3079, Methanesulfonylacetone, 98% - 5G 5g, 5191-45-7,

Complexity	172
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	136.019g/mol
Formal Charge	0
Heavy Atom Count	8
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	136.165g/mol
Monoisotopic Mass	136.019g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	59.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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