1-(4-Methylbenzenesulfonyl)aziridine

HCID 561274

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Grundinformationen

CAS: 3634-89-7
Standard-SMILES: Cc1ccc(S(=O)(=O)N2CC2)cc1
InChIKey: VBNWSEVVMYMVLC-UHFFFAOYSA-N
Summenformel: C9H11NO2S
Durchschnittliche Molmasse: 197,26 g/mol
Monoisotopische Masse: 197,05104977

Namen und Bezeichner

Bevorzugter Name: 1-(4-Methylbenzenesulfonyl)aziridine
IUPAC: 1-(4-methylphenyl)sulfonylaziridine
Englischer Name: 1-(P-TOSYL)AZIRIDINE
Summenformel: C9H11NO2S
Molmasse: 197.25

Namen und Synonyme

1-(4-methylbenzenesulfonyl)aziridineRefChem:425854627-169-9N-Tosylaziridine1-Tosylaziridine3634-89-71-(P-TOSYL)AZIRIDINEtosylaziridine1-(4-methylphenyl)sulfonylaziridineMFCD001884121-[(4-methylbenzene)sulfonyl]aziridineN-[(4-Methylphenyl)sulfonyl]aziridine

Weitere Namen anzeigen

N-p-TosylaziridineN-Tosylaziridine 98%1-(p-Tolylsulfonyl)aziridineN-(p-Tolylsulfonyl)aziridineN-(p-Toluenesulfonyl)aziridine1-(p-Toluenesulfonyl)aziridine

SCHEMBL699639AKOS000278720CS-W015672UPCMLD0ENAT5325230:001Aziridine, 1-[(4-methylphenyl)sulfonyl]-n-tosyl aziridineN-Tosylaziridine,N-(p-tosyl)aziridine

Datenbank-Bezeichner

CAS: 3634-89-7
PubChem CID: 561274
DTXSID: DTXSID50340069
EC Number: 627-169-9
Nikkaji: J652.110J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 45,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 268

Physikochemische Eigenschaften

Schmelzpunkt: 52 · 52-56 °C
Siedepunkt: 322.3 · 322.3±35.0 °C(Predicted)
Dichte: 1.334 · 1.334±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C
pka: -6.46 · -6.46±0.20(Predicted)
Aggregatzustand: crystals
BRN: 154388 · 154388
InChI: InChI=1S/C9H11NO2S/c1-8-2-4-9(5-3-8)13(11,12)10-6-7-10/h2-5H,6-7H2,1H3
InChIKey: VBNWSEVVMYMVLC-UHFFFAOYSA-N
SMILES: N1(S(C2=CC=C(C)C=C2)(=O)=O)CC1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 41 reports by companies from 4 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 (97.6%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)

Sicherheitsdaten

wgk: 3
hs_code: 2935909099
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26-36/37
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenReagent for beta-aminoethylation as well as for chemical fixation of carbon dioxide via ring expansion reaction under atmospheric pressure.