2-(Benzenesulfonyl)-3-phenyloxaziridine (HCID 320405)

이름 및 식별자

우선 이름: 2-(Benzenesulfonyl)-3-phenyloxaziridine
IUPAC: 2-(benzenesulfonyl)-3-phenyloxaziridine
영어명: 3-Phenyl-2-(phenylsulfonyl)-1,2-oxaziridine
분자식: C13H11NO3S
분자량: 261.3

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

CAS: 63160-13-4
PubChem CID: 320405
DTXSID: DTXSID10313234
EC Number: 862-503-9
Nikkaji: J274.580A

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 58.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 18
형식 전하: 0
복잡도: 378

물리화학적 성질

녹는점: 96 · 96-97 °C
끓는 점: 394.4 · 394.4±45.0 °C(Predicted)
밀도: 1.398 · 1.398±0.06 g/cm3(Predicted)
저장 조건: -20 °C · -20°C Freezer
용해도: 클로로포름 (약간 용해됨), DMSO (약간 용해됨), 메탄올 (약간 용해됨,초음파처리)
물리적 상태: 고체
산도 계수 (pKa): -13.47 · -13.47±0.40(Predicted)
색상: 흰색에서 황백색까지
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

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

안전 데이터

HS 번호: 2935909099

화학 및 산업

응용 분야

용도3-Phenyl-2-(phenylsulfonyl)-1,2-oxaziridine, is an oxidizing agent used in the preparation of wide variety of pharmaceutical compounds.

일반 설명3-PHENYL-2-(PHENYLSULFONYL)-1,2-OXAZIRIDINE is a neutral, aprotic, electrophilic oxidizing agent for the chemoselective oxidation of many nucleophilic substrates[1].

제조 방법 · 1건

3-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.