(4S)-4-(propan-2-yl)-1,3-oxazolidin-2-one

HCID 7157133CAS 17016-83-0

기본 정보

표준 SMILES: CC(C)[C@H]1COC(=O)N1
InChIKey: YBUPWRYTXGAWJX-RXMQYKEDSA-N
분자식: C6H11NO2
평균 분자량: 129.16 g/mol
단동위원소 질량: 129.07897859

이름 및 식별자

우선 이름: (4S)-4-(propan-2-yl)-1,3-oxazolidin-2-one
IUPAC: (4S)-4-propan-2-yl-1,3-oxazolidin-2-one
영어명: (4S)-(-)-4-Isopropyl-2-oxazolidinone
분자식: C6H11NO2
분자량: 129.16

이름 및 동의어

(4S)-4-(propan-2-yl)-1,3-oxazolidin-2-one2-Oxazolidinone, 4-(1-methylethyl)-, (4S)-RefChem:403412640-491-417016-83-0(S)-4-Isopropyl-2-oxazolidinone(S)-(-)-4-Isopropyl-2-oxazolidinone(4S)-(-)-4-Isopropyl-2-oxazolidinone(S)-4-isopropyloxazolidin-2-oneMFCD00010847(4S)-4-propan-2-yl-1,3-oxazolidin-2-one(4S)-4-Isopropyl-1,3-oxazolidin-2-one

이름 더 보기

SIOZTB-2040EVANS REAGENT(S)-(-)-4-IsopropyL(4S)-(-)-4-IsopropylS-4-Isopropyl-2-oxazolidone

(4S)-4-Isopropyl-2-oxazolidinoneSCHEMBL57409(4S)-(-)-Isopropyl-2-oxazolidinoneCS-W002062AC-8767(S)-(+)-4-Isopropyl-2-oxazolidinone4(S)-(1-methylethyl)-2-oxazolidinone(S)-(-)-4-Isopropyl-2-oxazolidinone, 99%

데이터베이스 식별자

CAS: 17016-83-0
PubChem CID: 7157133
DTXSID: DTXSID00428109
EC Number: 640-491-4
Nikkaji: J307.690C

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 38.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 122

물리화학적 성질

녹는점: 70 · 70-73 °C(lit.)
끓는 점: 239.22 °C · 239.22°C (rough estimate)
밀도: 1.1426 · 1.1426 (rough estimate)
굴절률: -17.5 ° · -17.5 ° (C=6, EtOH)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름, 디클로로메탄, 에탄올에 용해됨
산도 계수 (pKa): 12.72 · 12.72±0.40(Predicted)
물리적 상태: 결정성 분말
색상: 하얀색
수용성: 불용성
BRN: 3588198 · 3588198
InChI: 1S/C6H11NO2/c1-4(2)5-3-9-6(8)7-5/h4-5H,3H2,1-2H3,(H,7,8)/t5-/m1/s1
InChIKey: YBUPWRYTXGAWJX-RXMQYKEDSA-N
SMILES: CC(C)[C@H]1COC(=O)N1
NIST: -4 · (S)-(+)-4-isopropyl-2-oxazolidinone(17016-83-0)

화학적 성질

White to off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information2-Oxazolidinone, 4-(1-methylethyl)-, (4S)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

안전 데이터

wgk: 3
HS 번호: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-36-26
F 고인화성물질: 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Reagent employed as a chiral ligand in dirhodium(II) complexes and as a chiral auxiliary in aldol addition reactions. Versatile chiral auxiliary for asymmetric synthesis. For a recent review, see Aldrichimica Acta.