Benzenesulfonic acid, 3-nitro-, (2S)-2-oxiranylmethyl ester

HCID 146490CAS 115314-14-2

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=[N+]([O-])c1cccc(S(=O)(=O)OC[C@@H]2CO2)c1
InChIKey: AIHIHVZYAAMDPM-QMMMGPOBSA-N
Summenformel: C9H9NO6S
Durchschnittliche Molmasse: 259,24 g/mol
Monoisotopische Masse: 259,01505818

Namen und Bezeichner

Bevorzugter Name: Benzenesulfonic acid, 3-nitro-, (2S)-2-oxiranylmethyl ester
IUPAC: [(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
Englischer Name: (S)-(+)-Glycidyl nosylate
Summenformel: C9H9NO6S
Molmasse: 259.24

Namen und Synonyme

115314-14-2Glycidyl 3-nitrobenzenesulfonate[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonateTH53HZU4D9DTXSID00151046((2S)-Oxiran-2-yl)methyl 3-nitrobenzenesulfonateBenzenesulfonic acid, 3-nitro-, (2S)-2-oxiranylmethyl esterglycidyl 3-NBSRefChem:663602DTXCID5073537(S)-Glycidyl 3-nitrobenzenesulfonate(S)-Oxiran-2-ylmethyl 3-nitrobenzenesulfonate

Weitere Namen anzeigen

(S)-(+)-Glycidal nosylate(S)-Glycidyl nosylate 98%(S)-(+)-GLYCIDYL-3-NOSYLATE(S)-Glycidyl Nosylate,98%e.e.(S)-(+)-Glycidyl nosylate,98%

(S)-GLYCIDYL NOSYLATE(S)-(+)-Glycidyl nosylateMFCD00064582(S)-(+)-Glycidyl 3-nitrobenzenesulfonate[(2S)-oxiran-2-yl]methyl 3-nitrobenzene-1-sulfonate(2S)-(+)-Glycidyl 3-nitrobenzenesulfonateBenzenesulfonic acid, 3-nitro-, (2S)-oxiranylmethyl esterGlycidyl (S)-(+)-3-nitrobenzenesulfonate

Datenbank-Bezeichner

CAS: 115314-14-2
PubChem CID: 146490
DTXSID: DTXSID00151046
UNII: TH53HZU4D9
EC Number: 621-475-6
Nikkaji: J534.800E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 110 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 4
Schwere Atome: 17
Formalladung: 0
Komplexität: 383

Physikochemische Eigenschaften

Schmelzpunkt: 61 · 61-65 °C
Siedepunkt: 432.2 · 432.2±20.0 °C(Predicted)
Dichte: 1.5881 · 1.5881 (rough estimate)
Brechungsindex: 1.527 · 1.5270 (estimate)
storage temp.: 2 · Inert atmosphere,2-8°C
Löslichkeit: Soluble in chloroform, methylene chloride and tetrahydrofuran. Insoluble in hexane.
Aggregatzustand: Needles or Powder
Farbe: Off-white to yellow-brown
InChI: InChI=1S/C9H9NO6S/c11-10(12)7-2-1-3-9(4-7)17(13,14)16-6-8-5-15-8/h1-4,8H,5-6H2/t8-/m0/s1
InChIKey: AIHIHVZYAAMDPM-QMMMGPOBSA-N
SMILES: C1(S(OC[C@@H]2CO2)(=O)=O)=CC=CC([N+]([O-])=O)=C1
CAS Datenbank: 115314 · 115314-14-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (93.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.5%): 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 44 reports by companies from 7 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.