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

HCID 7157133CAS 17016-83-0

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Grundinformationen

Standard-SMILES: CC(C)[C@H]1COC(=O)N1
InChIKey: YBUPWRYTXGAWJX-RXMQYKEDSA-N
Summenformel: C6H11NO2
Durchschnittliche Molmasse: 129,16 g/mol
Monoisotopische Masse: 129,07897859

Namen und Bezeichner

Bevorzugter Name: (4S)-4-(propan-2-yl)-1,3-oxazolidin-2-one
IUPAC: (4S)-4-propan-2-yl-1,3-oxazolidin-2-one
Englischer Name: (4S)-(-)-4-Isopropyl-2-oxazolidinone
Summenformel: C6H11NO2
Molmasse: 129.16

Namen und Synonyme

(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

Weitere Namen anzeigen

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%

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 38,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 122

Physikochemische Eigenschaften

Schmelzpunkt: 70 · 70-73 °C(lit.)
Siedepunkt: 239.22 °C · 239.22°C (rough estimate)
Dichte: 1.1426 · 1.1426 (rough estimate)
Brechungsindex: -17.5 ° · -17.5 ° (C=6, EtOH)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform, Dichloromethane, Ethanol
pka: 12.72 · 12.72±0.40(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White
Wasserlöslichkeit: Insoluble
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
CAS Datenbank: 17016 · 17016-83-0(CAS DataBase Reference)
NIST chemische Informationen: -4 · (S)-(+)-4-isopropyl-2-oxazolidinone(17016-83-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

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%)

Sicherheitsdaten

F: 3
wgk: 3
hs_code: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-36-26
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

VerwendenReagent 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.