3-Boc-1,2,3-oxathiazolidine 2,2-dioxide

HCID 23584020

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Grundinformationen

CAS: 459817-82-4
Standard-SMILES: CC(C)(C)OC(=O)N1CCOS1(=O)=O
InChIKey: ALJRPIAYJALVFG-UHFFFAOYSA-N
Summenformel: C7H13NO5S
Durchschnittliche Molmasse: 223,25 g/mol
Monoisotopische Masse: 223,05144369

Namen und Bezeichner

Bevorzugter Name: 3-Boc-1,2,3-oxathiazolidine 2,2-dioxide
IUPAC: tert-butyl 2,2-dioxooxathiazolidine-3-carboxylate
Englischer Name: tert-Butyl 1,2,3-oxathiazolidine-3-carboxylate 2,2-dioxide
Summenformel: C7H13NO5S
Molmasse: 223.25

Namen und Synonyme

3-Boc-1,2,3-oxathiazolidine 2,2-dioxideRefChem:498080689-421-4459817-82-4tert-butyl 1,2,3-oxathiazolidine-3-carboxylate 2,2-dioxidetert-butyl 2,2-dioxooxathiazolidine-3-carboxylateMFCD205271962,2-dioxo-[1,2,3]oxathiazolidine-3-carboxylic acid tert-butyl esterC7H13NO5S1,2,3-Oxathiazolidine-3-carboxylic acid, 1,1-dimethylethyl ester, 2,2-dioxide2,2-Dioxido-1,2,3-oxathiazolidine, N-BOC protectedSCHEMBL829003

Weitere Namen anzeigen

idine-3-carboxyL2,2-Dioxo-[1,2,3]oxathiazoL3-Boc-1,2,3-oxathiazolidine 2,2-dioxide 95%2,2-Dioxido-1,2,3-oxathiazolidine,N-BOCprotectedtert-butyl 2,2-dioxo-1,2λ,3-oxathiazolidine-3-carboxylate

DTXSID30635066ALJRPIAYJALVFG-UHFFFAOYSA-NJTA81782AKOS025291328SB21083AS-51493SY042218DB-128239

Datenbank-Bezeichner

CAS: 459817-82-4
PubChem CID: 23584020
DTXSID: DTXSID30635066
EC Number: 689-421-4

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 81,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 323

Physikochemische Eigenschaften

Schmelzpunkt: 123 · 123-128°C
Siedepunkt: 285.3 · 285.3±23.0 °C(Predicted)
Dichte: 1.356 · 1.356±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Aggregatzustand: crystalline powder
pka: -13.59 · -13.59±0.20(Predicted)
Farbe: White
InChI: InChI=1S/C7H13NO5S/c1-7(2,3)13-6(9)8-4-5-12-14(8,10)11/h4-5H2,1-3H3
InChIKey: ALJRPIAYJALVFG-UHFFFAOYSA-N
SMILES: O1CCN(C(OC(C)(C)C)=O)S1(=O)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 2 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 CategoriesAcute Tox. 4 (100%)；Aquatic Acute 1 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3077 9 / PGIII
hs_code: 2934999090
risk_code: 22-50/53
hazard_code: Xn,N
safety_code: 60-61
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1

Chemie und Industrie

Anwendungen

Verwendentert-Butyl 1,2,3-oxathiazolidine-3-carboxylate 2,2-dioxide is an organic raw material used in the synthesis of tert-Butyl 3,4-dihydroquinoxaline-1(2H)-carboxylate.