(p-Tolylsulphonyl)acetone
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Basic information
- CAS
5366-49-4- 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 propertiesFilling in
- XLogP
- 1.3
- Topological polar surface area
- 59.6 Ų
- 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
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Related reactions
6 records
Compound notes
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