2-(Benzenesulfonyl)-3-phenyloxaziridine
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Grundinformationen
- CAS
63160-13-4- Standard-SMILES
O=S(=O)(c1ccccc1)N1OC1c1ccccc1- InChIKey
MKHGVMIXRPGHOO-UHFFFAOYSA-N- Summenformel
- C13H11NO3S
- Durchschnittliche Molmasse
- 261,3 g/mol
- Monoisotopische Masse
- 261,04596439
Namen und Bezeichner
- Bevorzugter Name
- 2-(Benzenesulfonyl)-3-phenyloxaziridine
- IUPAC
- 2-(benzenesulfonyl)-3-phenyloxaziridine
- Englischer Name
- 3-Phenyl-2-(phenylsulfonyl)-1,2-oxaziridine
- Summenformel
- C13H11NO3S
- Molmasse
- 261.3
Namen und Synonyme
2-(benzenesulfonyl)-3-phenyloxaziridineRefChem:459693862-503-93-Phenyl-2-(phenylsulfonyl)-1,2-oxaziridine63160-13-4Davis oxaziridineMFCD039318642-(Phenylsulfonyl)-3-phenyloxaziridine2-(benzenesulfonyl)-3-phenyl-oxaziridine80997-75-7NSC 2681123-Phenyl-2-(phenylsulfonyl)-oxaziridine
Weitere Namen anzeigen
2-OXAZIRIDINE3-PHENYL-2-(PHENYLSULFONYL)-1N-(Phenylsulfonyl)phenyloxaziridine3-Phenyl-N-phenylsulfonyloxaziridineOxaziridine, 3-phenyl-2-(phenylsulfonyltrans-2-(Phenylsulfonyl)-3-phenyloxyaziridineTRANS-2-(PHENYL SULFONYL)-3-PHENYL OXAZIRIDINE
3-phenyl-2-(phenylsulfonyl)OxaziridineDavis reagentOxaziridine, 3-phenyl-2-(phenylsulfonyl)-2-phenylsulfonyl-3-phenyloxaziridineNSC377129SCHEMBL113055SCHEMBL2338341SCHEMBL13663248
Datenbank-Bezeichner
- CAS
63160-13-4- PubChem CID
- 320405
- DTXSID
DTXSID10313234- EC Number
- 862-503-9
- Nikkaji
- J274.580A
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 2,5
- Polarare Oberfläche (TPSA)
- 58,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 18
- Formalladung
- 0
- Komplexität
- 378
Physikochemische Eigenschaften
- Schmelzpunkt
- 96 · 96-97 °C
- Siedepunkt
- 394.4 · 394.4±45.0 °C(Predicted)
- Dichte
- 1.398 · 1.398±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- Löslichkeit
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly, Sonicated)
- Aggregatzustand
- Solid
- pka
- -13.47 · -13.47±0.40(Predicted)
- Farbe
- White to Off-White
- InChI
- InChI=1S/C13H11NO3S/c15-18(16,12-9-5-2-6-10-12)14-13(17-14)11-7-3-1-4-8-11/h1-10,13H
- InChIKey
- MKHGVMIXRPGHOO-UHFFFAOYSA-N
- SMILES
- O1C(C2=CC=CC=C2)N1S(C1=CC=CC=C1)(=O)=O
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Sicherheitsdaten
- hs_code
- 2935909099
Chemie und Industrie
Anwendungen
Verwenden3-Phenyl-2-(phenylsulfonyl)-1,2-oxaziridine, is an oxidizing agent used in the preparation of wide variety of pharmaceutical compounds.
Darstellung
synthetische3-PHENYL-2-(PHENYLSULFONYL)-1,2-OXAZIRIDINE can be readily prepared on a 100 g scale in 88% yield via oxidation of N-benzylidenebenzenesulfonamide with buffered m-Chloroperbenzoic Acid or more conveniently with Potassium Monoperoxysulfate (Oxone). This Baeyer-Villiger type of oxidation of sulfonimine affords only the trans-oxaziridine. A number of other (±)-trans-2-(arylsulfonyl)-3- aryloxaziridines (2) can also be prepared by these methods.
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