6-Nitro-2H-3,1-benzoxazin-2,4(1H)-dion

2H-3,1-Benzoxazine-2,4(1H)-dione, 6-nitro-

HCID 20821CAS 4693-02-1

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=c1[nH]c2ccc([N+](=O)[O-])cc2c(=O)o1
InChIKey: WWUBAHSWMPFIQZ-UHFFFAOYSA-N
Summenformel: C8H4N2O5
Durchschnittliche Molmasse: 208,13 g/mol
Monoisotopische Masse: 208,01202123

Namen und Bezeichner

Bevorzugter Name: 2H-3,1-Benzoxazine-2,4(1H)-dione, 6-nitro-
IUPAC: 6-nitro-1H-3,1-benzoxazine-2,4-dione
Lokaler Name: 6-Nitro-2H-3,1-benzoxazin-2,4(1H)-dion
Englischer Name: 5-NITROISATOIC ANHYDRIDE
Summenformel: C8H4N2O5
Molmasse: 208.13

Namen und Synonyme

5-Nitroisatoic anhydride4693-02-16-Nitroisatoic anhydride2H-3,1-BENZOXAZINE-2,4(1H)-DIONE, 6-NITRO-6-Nitro-2H-3,1-benzoxazine-2,4(1H)-dioneEINECS 225-151-1NSC 73615BRN 0219188DTXSID70635584-27-00-03332 (Beilstein Handbook Reference)RefChem:484208DTXCID8040519

Weitere Namen anzeigen

6-nitro-2H-benzo[d][1,3]oxazine-2,4(1H)-dione6-Nitro IA5-Nitroisatoic anhydride 96%4(1h)-dione,6-nitro-2h-1-benzoxazine-26-nitro-1H-3,1-benzoxazine-2,4-quinone

225-151-16-Nitro-1H-benzo[d][1,3]oxazine-2,4-dione5-nitro-isatoic anhydride6-nitro-1H-3,1-benzoxazine-2,4-dioneMFCD00023891NSC-736156-nitro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dioneNCIOpen2_003931

Datenbank-Bezeichner

CAS: 4693-02-1
PubChem CID: 20821
DTXSID: DTXSID7063558
UNII: E3HJ2SF662
EC Number: 225-151-1
Nikkaji: J65.416G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 101 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 0
Schwere Atome: 15
Formalladung: 0
Komplexität: 323

Physikochemische Eigenschaften

Schmelzpunkt: 259 °C · 259 °C
Siedepunkt: 347.31 °C · 347.31°C (rough estimate)
Dichte: 1.623 · 1.623±0.06 g/cm3 (20 ºC 760 Torr)
Brechungsindex: 1.49 · 1.4900 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 9.29 · 9.29±0.20(Predicted)
CAS Datenbank: 4693 · 4693-02-1(CAS DataBase Reference)
EPA chemische Informationen: 2 H-3,1-Benzoxazine-2,4 · 2H-3,1-Benzoxazine-2,4(1H)-dione, 6-nitro- (4693-02-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (92.9%): Toxic if swallowed [Danger Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 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. 3 (92.9%)；Eye Irrit. 2A (100%)

Sicherheitsdaten

tsca: TSCA listed
hs_code: 2934999090

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information2H-3,1-Benzoxazine-2,4(1H)-dione, 6-nitro-: INACTIVE

Darstellung

synthetische5-Nitroisatoic anhydride is prepared from 5-nitro indole (9g) by stirring in a 4:1 mixture of CH3CN/H2O for 1 h at 40℃. 1 H NMR (DMSO-d6): δ12.34 (s, Br., 1H), 8.59 (s Hz, 1H), 8.51 (d, J = 7.8 Hz, 1H), 7.31 (d, J = 8.7 Hz, 1H).