5-Nitroindolin

5-Nitroindoline

HCID 36219CAS 32692-19-6

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccc2c(c1)CCN2
InChIKey: WJQWYAJTPPYORB-UHFFFAOYSA-N
Summenformel: C8H8N2O2
Durchschnittliche Molmasse: 164,16 g/mol
Monoisotopische Masse: 164,0585775

Namen und Bezeichner

Bevorzugter Name: 5-Nitroindoline
IUPAC: 5-nitro-2,3-dihydro-1H-indole
Lokaler Name: 5-Nitroindolin
Englischer Name: 5-Nitroindoline
Summenformel: C8H8N2O2
Molmasse: 164.16

Namen und Synonyme

5-Nitroindoline32692-19-65-nitro-2,3-dihydro-1H-indoleINDOLINE, 5-NITRO-2,3-dihydro-5-nitroindoleMFF83KNW93NSC-614455-Nitro-2,3-dihydroindoleDTXSID001863585-20-06-00253 (Beilstein Handbook Reference)RefChem:103269DTXCID10108849

Weitere Namen anzeigen

AKOS BC-08935-nitro-indolin5-nitro-1H-indoline2,3-dihydro-5-nitro-1h-indolIndolin-5-amine hydrochlorideindolin-5-amine(SALTDATA: 2HCl)

251-158-4InChI=1/C8H8N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-2,5,9H,3-4HWJQWYAJTPPYORB-UHFFFAOYSA-N1H-Indole, 2,3-dihydro-5-nitro-2,3-dihydro-5-nitro-(1h)-indoleMFCD00005709MLS002693330EINECS 251-158-4

Datenbank-Bezeichner

CAS: 32692-19-6
PubChem CID: 36219
DTXSID: DTXSID00186358
ChEMBL: CHEMBL165264
UNII: MFF83KNW93
EC Number: 251-158-4
Nikkaji: J236.474C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 57,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 190

Physikochemische Eigenschaften

Schmelzpunkt: 92 · 92-94 °C(lit.)
Siedepunkt: 324.4 · 324.4±31.0 °C(Predicted)
Dichte: 1.298 · 1.298±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder
pka: 0.86 · 0.86±0.20(Predicted)
Farbe: Brown
InChI: 1S/C8H8N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-2,5,9H,3-4H2
InChIKey: WJQWYAJTPPYORB-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc2NCCc2c1
CAS Datenbank: 32692 · 32692-19-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 47 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.