3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carbaldehyde

HCID 10773638

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Grundinformationen

CAS: 200195-15-9
Standard-SMILES: O=Cc1ccc2c(c1)NC(=O)CO2
InChIKey: VHKABBARGFUYOF-UHFFFAOYSA-N
Summenformel: C9H7NO3
Durchschnittliche Molmasse: 177,16 g/mol
Monoisotopische Masse: 177,04259308

Namen und Bezeichner

Bevorzugter Name: 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carbaldehyde
IUPAC: 3-oxo-4H-1,4-benzoxazine-6-carbaldehyde
Englischer Name: 3-Oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carbaldehyde
Summenformel: C9H7NO3
Molmasse: 177.16

Namen und Synonyme

3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carbaldehydeRefChem:504671676-114-5200195-15-93-Oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carbaldehyde3-oxo-3,4-dihydro-2h-benzo[b][1,4]oxazine-6-carbaldehydeMFCD073699793-OXO-4H-1,4-BENZOXAZINE-6-CARBALDEHYDE2H-1,4-Benzoxazine-6-carboxaldehyde, 3,4-dihydro-3-oxo-CHEMBL24071006-formyl-4H-benzo[1,4]oxazin-3-one3,4-DIHYDRO-3-OXO-2H-BENZO[B][1,4]OXAZINE-6-CARBALDEHYDE

Weitere Namen anzeigen

3-keto-4H-1,4-benzoxazine-6-carbaldehyde3-oxo-4H-1,4-benzoxazine-6-carboxaldehyde2-(5-oxocyclohex-2-en-1-yl)-2H-oxazine-6-carbaldehyde3-Oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxaldehyde

3-Oxo-34-dihydro-2H-benzo[14]oxazine-6-carbaldehyde3-Oxo-3,4-dihydro-2H-benzo[b]-[1,4]oxazine-6-carbaldehyde3-oxo-2H,4H-benzo[e]1,4-oxazine-6-carbaldehydeSCHEMBL531838DTXSID20444649VHKABBARGFUYOF-UHFFFAOYSA-NALBB-025442BDBM50438255

Datenbank-Bezeichner

CAS: 200195-15-9
PubChem CID: 10773638
DTXSID: DTXSID20444649
ChEMBL: CHEMBL2407100
EC Number: 676-114-5

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 55,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 229

Physikochemische Eigenschaften

Schmelzpunkt: 219 · 219-221 °C
Siedepunkt: 408.8 · 408.8±45.0 °C(Predicted)
Dichte: 1.347 · 1.347±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 12.13 · 12.13±0.20(Predicted)
InChI: InChI=1S/C9H7NO3/c11-4-6-1-2-8-7(3-6)10-9(12)5-13-8/h1-4H,5H2,(H,10,12)
InChIKey: VHKABBARGFUYOF-UHFFFAOYSA-N
SMILES: O1C2=CC=C(C=O)C=C2NC(=O)C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.