(p-Tolylsulphonyl)acetone

HCID 79327CAS 5366-49-4

Substructure search Find similar structures

Basic information

Standard SMILES: CC(=O)CS(=O)(=O)c1ccc(C)cc1
InChIKey: NDQXJNHOGLQSMB-UHFFFAOYSA-N
Molecular formula: C10H12O3S
Average molar mass: 212.27 g/mol
Monoisotopic mass: 212.05071524

Names & identifiers

Preferred name: (p-Tolylsulphonyl)acetone
IUPAC: 1-(4-methylphenyl)sulfonylpropan-2-one
English name: 4-Toluenesulfonylacetone
Molecular formula: C10H12O3S
Molecular weight: 212.27

Names & synonyms

5366-49-4(p-Tolylsulphonyl)acetoneEINECS 226-353-2DTXSID202018951-[(4-Methylphenyl)sulfonyl]-2-propanone1-((4-Methylphenyl)sulfonyl)-2-propanoneRefChem:406804DTXCID50124386226-353-24-Toluenesulfonylacetone1-Tosylpropan-2-onep-Toluenesulfonylacetone

Show more names

Tosylacetone1-Tosylacetone1-Tosyl-2-propanoneP-TOLUENESULPHONYLACETONE4-TOLUENESULFONYLACETONE 98%

1-[(4-Methylphenyl)sulfonyl]acetone1-(p-Tolylsulfonyl)-2-propanone1-(4-methylphenyl)sulfonylpropan-2-one2-Propanone, 1-(p-tolylsulfonyl)-1-(4-methylbenzenesulfonyl)propan-2-one(p-Tolylsulfonyl)acetoneMFCD000262402-Propanone, 1-[(4-methylphenyl)sulfonyl]-

Database identifiers

CAS: 5366-49-4
PubChem CID: 79327
DTXSID: DTXSID20201895
UNII: VT2HSM4KW5
EC Number: 226-353-2
Nikkaji: J124.115J

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 59.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 292

Physicochemical properties

Melting point: 52 °C · 52 °C
Boiling point: 167 °C · 167 °C(Press: 0.1 Torr)
Density: 1.195 · 1.195±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
Appearance: White to off-white Solid
BRN: 1310695 · 1310695
CAS DataBase Reference: 5366 · 5366-49-4(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
HazardClass: IRRITANT

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.