CAS 5000-46-4 1-(Methylsulphonyl)acetone (HCID 78695)

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Basic information

CAS: 5000-46-4
Standard SMILES: CC(=O)CS(C)(=O)=O
InChIKey: NWEYGXQKFVGUFR-UHFFFAOYSA-N
Molecular formula: C4H8O3S
Average molar mass: 136.17 g/mol
Monoisotopic mass: 136.01941512

Names & identifiers

Preferred name: 1-(Methylsulphonyl)acetone
IUPAC: 1-methylsulfonylpropan-2-one
English name: METHYLSULFONYLACETONE
Molecular formula: C4H8O3S
Molecular weight: 136.17

Names & synonyms

1-(Methylsulphonyl)acetoneEINECS 225-665-6DTXSID00198178NSC 35395RefChem:428018DTXCID30120669225-665-65000-46-4METHYLSULFONYLACETONE1-(Methylsulfonyl)propan-2-one1-methylsulfonylpropan-2-oneMethanesulfonylacetone

Show more names

1-Mesyl-2-propanoneMethylsulphonylacetone2-Oxopropylmethyl sulfoneMethylsulfonylacetone, 98+%

1-methanesulfonylpropan-2-onemethanesulphonylacetone2-Propanone, 1-(methylsulfonyl)-MFCD000147451-(Methylsulfonyl)-2-propanoneNSC-353951-(methylsulfonyl)acetone(Methylsulfonyl)acetone

Database identifiers

CAS: 5000-46-4
PubChem CID: 78695
DTXSID: DTXSID00198178
UNII: 3R8R8J4V2L
EC Number: 225-665-6
Nikkaji: J203.234A

Properties

Computed structural properties

XLogP: -0.6
Topological polar surface area: 59.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 172

Physicochemical properties

Melting point: 48 · 48-52 °C (lit.)
Boiling point: 300.8 · 300.8±25.0 °C(Predicted)
Density: 1.208 · 1.208±0.06 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
form: powder or crystals
Appearance: White to yellow Solid
Water Solubility: Insoluble in water.
BRN: 1754113 · 1754113
InChI: 1S/C4H8O3S/c1-4(5)3-8(2,6)7/h3H2,1-2H3
InChIKey: NWEYGXQKFVGUFR-UHFFFAOYSA-N
SMILES: CC(=O)CS(C)(=O)=O
CAS DataBase Reference: 5000 · 5000-46-4(CAS DataBase Reference)
FDA UNII: 3 R8R8J4V2L · 3R8R8J4V2L
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29302000
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 2 items

UsesMethylsulfonylacetone is used as reactant for Stereoselective preparation of chiral cyclic ketones. It is used in the Preparation of poly-substituted pyridines. It aids for Gold-catalyzed Friedlander cyclocondensation reaction. It is used as reactant in Radical homoallylation reactions, multicomponent cyclocondensation with aldehydes and aminoazoles.

General DescriptionMethanesulfonylacetone is a sulfonyl group-containing active methylene compound. It can react with Baylis–Hillman acetates in dimethylformamide/potassium carbonate system to form ortho-hydroxyacetophenone derivatives.