Phenyl t-butyl sulfone
Basic information
- CAS
4170-72-3- Standard SMILES
CC(C)(C)S(=O)(=O)c1ccccc1- InChIKey
LGMGPNAOZRUYCD-UHFFFAOYSA-N- Molecular formula
- C10H14O2S
- Average molar mass
- 198.28 g/mol
- Monoisotopic mass
- 198.07145086
Names & identifiers
- Preferred name
- Phenyl t-butyl sulfone
- IUPAC
- tert-butylsulfonylbenzene
Names & synonyms
Phenyl t-butyl sulfone4170-72-3DTXSID10194505RefChem:861635DTXCID80116996(tert-butylsulfonyl)benzene(2-methylpropane-2-sulfonyl)benzenet-butyl phenyl sulfonePhenyl tert-butylsulfoneSCHEMBL780280SCHEMBL3193439SCHEMBL3300615
Show more names
SCHEMBL7321456SCHEMBL10884659MFCD00091529AKOS024324542(2-Methyl-propane-2-sulfonyl)-benzeneSY514432
Database identifiers
- CAS
4170-72-3- PubChem CID
- 138142
- DTXSID
DTXSID10194505- EC Number
- 667-805-2
- Nikkaji
- J763.141C
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 42.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 248
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 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 (100%)
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Related reactions
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Compound notes
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