Tert-Butanesulfinamide

HCID 3382465CAS 146374-27-8

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Grundinformationen

Standard-SMILES: CC(C)(C)S(N)=O
InChIKey: CESUXLKAADQNTB-UHFFFAOYSA-N
Summenformel: C4H11NOS
Durchschnittliche Molmasse: 121,2 g/mol

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: Tert-Butanesulfinamide
IUPAC: 2-methylpropane-2-sulfinamide
Englischer Name: tert-Butanesulfinamide
Summenformel: C4H11NOS
Molmasse: 121.2

Namen und Synonyme

tert-butanesulfinamideDTXSID90463241RefChem:476183DTXCID408220012-methylpropane-2-sulfinamide146374-27-82-Methyl-2-propanesulfinamidetert-Butylsulfinamidet-Butylsulfinamide2-Propanesulfinamide, 2-methyl-Ellman's sulfinamide1,1-dimethylethylsulfinamide

Weitere Namen anzeigen

(S)-tert-ButanesulfinamideMethyl-2-propanesulfinaMideS-(-)-2-Methyl-2-propanesulfinamidetert-ButanesuL(S)-(C4H11NOS-)ert-Butylsulfinamide

2-Methylpropan-2-sulfinamideTERT-BUTYL SULFINAMIDEtert-butylsulphinamidetert-Butylsulfinamide, (+/-)-MFCD01863616C4H11NOS42F4K704G02-Methyl-propane-2-sulfinic acid amide

Datenbank-Bezeichner

CAS: 146374-27-8、196929-78-9、343338-28-3
PubChem CID: 3382465
DTXSID: DTXSID20391967
UNII: 42F4K704G0、7FEC1T720F、I85YC2ZA8O
EC Number: 619-964-4、926-811-8
Nikkaji: J796.219C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0
Polarare Oberfläche (TPSA): 62,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 7
Formalladung: 0
Komplexität: 84,2

Physikochemische Eigenschaften

Schmelzpunkt: 97 · 97-101 °C(lit.)
Siedepunkt: 220 · 220.0±23.0 °C(Predicted)
Dichte: 1.124 · 1.124
storage temp.: 2 · 2-8°C
Löslichkeit: Soluble in methanol.
pka: 10.11 · 10.11±0.50(Predicted)
Aggregatzustand: Powder or Crystals
Farbe: White to tan
InChI: InChI=1S/C4H11NOS/c1-4(2,3)7(5)6/h5H2,1-3H3
InChIKey: CESUXLKAADQNTB-UHFFFAOYSA-N
SMILES: CC(C)(S(N)=O)C
CAS Datenbank: 146374 · 146374-27-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 14.3% (1 of 7) of reports.

Danger

H301 (42.9%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (42.9%)

Sicherheitsdaten

wgk: 3
hs_code: 29309090
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden(±)-2-Methyl-2-propanesulfinamide is used in the synthesis of 4-sulfonyliminopiperidine and its reaction with benzyl Grignard to form an important pharmaceutical building block, 4-benzyl-4-aminopiperidne. It is also used to prepare spiro tosylaziridines via methylene insertion into the derived sulfonylimine.