Methanesulfonylacetone - CAS 5000-46-4

Catalog:	BB026885
Product Name:	Methanesulfonylacetone
CAS:	5000-46-4
Synonyms:	1-methylsulfonylpropan-2-one

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	1-methylsulfonylpropan-2-one
Description:	Methanesulfonylacetone (CAS# 5000-46-4) is a useful research chemical.
Molecular Weight:	136.17
Molecular Formula:	C4H8O3S
Canonical SMILES:	CC(=O)CS(=O)(=O)C
InChI:	InChI=1S/C4H8O3S/c1-4(5)3-8(2,6)7/h3H2,1-2H3
InChI Key:	NWEYGXQKFVGUFR-UHFFFAOYSA-N
Boiling Point:	300.8 °C at 760 mmHg
Density:	1.208 g/cm³
LogP:	0.70080

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	172
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	136.01941529
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	136.01941529
Rotatable Bond Count:	2
Topological Polar Surface Area:	59.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.6