Basic information
- CAS
207974-06-9- Standard SMILES
CC(C)(C)C(=O)CS(=O)(=O)c1ccc(Cl)cc1- InChIKey
XTIUXIMZIKBBSU-UHFFFAOYSA-N- Molecular formula
- C12H15ClO3S
- Average molar mass
- 274.76 g/mol
- Monoisotopic mass
- 274.0430432
Names & identifiers
- Preferred name
- 2-Butanone, 1-((4-chlorophenyl)sulfonyl)-3,3-dimethyl-
- IUPAC
- 1-(4-chlorophenyl)sulfonyl-3,3-dimethylbutan-2-one
- English name
- 1-(4'-Chlorobenzenesulfonyl)-3,3-dimethylbutane-2-one
- Molecular formula
- C12H15ClO3S
- Molecular weight
- 274.76
Names & synonyms
2-Butanone, 1-[(4-chlorophenyl)sulfonyl]-3,3-dimethyl-2-Butanone, 1-((4-chlorophenyl)sulfonyl)-3,3-dimethyl-RefChem:467366207974-06-91-((4-Chlorophenyl)sulfonyl)-3,3-dimethylbutan-2-one1-(4-chlorophenyl)sulfonyl-3,3-dimethylbutan-2-one1-(4-Chlorobenzenesulfonyl)-3,3-dimethylbutan-2-one1-(4'-chlorobenzenesulfonyl)-3,3-dimethylbutane-2-oneMFCD000826851-(4'-ChlorobenZenesulphonyl)-3,3-dimethylbutane-2-one1-(4-chlorophenyl)sulfonyl-3,3-dimethyl-2-butanone1-[(4-chlorophenyl)sulfonyl]-3,3-dimethylbutan-2-one
Show more names
(4-Chlorophenylsulfonyl)pinacoloneTert-butyl-4-chlorophenylsulfonylmethylketonetert-Butyl 4-chlorophenylsulphonylmethyl ketone1-(4-CHLOROBENZENESULFONYL)-3,3-DIMETHYL-2-BUTANONE1-(4-CHLOROBENZENESULPHONYL)-3,3-DIMETHYL-2-BUTANONE1-(4-CHLOROBENZENESULPHONYL)-3,3-DIMETHYLBUTANE-2-ONE
HMS1667M06SCHEMBL20285981-[(4-Chlorophenyl)sulphonyl]-3,3-dimethylbutan-2-oneDTXSID70337870XTIUXIMZIKBBSU-UHFFFAOYSA-NSBB061851AKOS005110624MS-6272
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 59.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 368
Physicochemical properties
- Melting point
- 95 · 95-97°C
- Boiling point
- 412.1 · 412.1±45.0 °C(Predicted)
- Density
- 1.232 · 1.232±0.06 g/cm3(Predicted)
- CAS DataBase Reference
- 207974 · 207974-06-9(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi
- Safety Statements
- 22 · 22-24/25
- Hazard Note
- Irritant
- HS Code
- 2914199090 · 2914199090
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
H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 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 CategoriesAcute Tox. 4 (20%)
Safety data
- hs_code
- 2914199090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 22-24/25
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Suppliers7 total
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
陕西麟邦实业有限公司17709134430 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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