1-Tert-butyl-4-(ethenesulfonyl)benzene
Basic information
- CAS
5535-47-7- Standard SMILES
C=CS(=O)(=O)c1ccc(C(C)(C)C)cc1- InChIKey
XUCGDKWYZOHBKB-UHFFFAOYSA-N- Molecular formula
- C12H16O2S
- Average molar mass
- 224.32 g/mol
- Monoisotopic mass
- 224.08710092
Names & identifiers
- Preferred name
- 1-Tert-butyl-4-(ethenesulfonyl)benzene
- IUPAC
- 1-tert-butyl-4-ethenylsulfonylbenzene
- English name
- 1-tert-butyl-4-(ethenesulfonyl)benzene
- Molecular formula
- C12H16O2S
- Molecular weight
- 224.32
Names & synonyms
1-tert-butyl-4-(ethenesulfonyl)benzene5535-47-7RefChem:436745981-250-61-tert-butyl-4-ethenylsulfonylbenzene4-t-butylphenyl vinyl sulfoneCBMicro_014551Cambridge id 6083079p-t-butylphenyl vinyl sulfoneSCHEMBL7030067CHEMBL1958393XUCGDKWYZOHBKB-UHFFFAOYSA-N
Show more names
Benzene, 1-(1,1-dimethylethyl)-4-(ethenylsulfonyl)-
FAA53547SMSF0013673AKOS009097616CB12595BIM-0014614.P001CS-0265033EN300-96074SR-01000227050
Database identifiers
- CAS
5535-47-7- PubChem CID
- 879322
- ChEMBL
CHEMBL1958393- EC Number
- 981-250-6
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 42.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 309
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
4 records
Compound notes
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