1-Benzo-2-oxa-1,3-diazoloxid

Benzofuroxan

HCID 68075CAS 480-96-6

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Grundinformationen

Standard-SMILES: [O-][n+]1onc2ccccc21
InChIKey: OKEAMBAZBICIFP-UHFFFAOYSA-N
Summenformel: C6H4N2O2
Durchschnittliche Molmasse: 136,11 g/mol
Monoisotopische Masse: 136,02727738

Namen und Bezeichner

Bevorzugter Name: Benzofuroxan
IUPAC: 3-oxido-2,1,3-benzoxadiazol-3-ium
Lokaler Name: 1-Benzo-2-oxa-1,3-diazoloxid
Englischer Name: Benzofuroxan
Summenformel: C6H4N2O2
Molmasse: 136.11

Namen und Synonyme

Benzofuroxan480-96-6BenzofuroxaneBenzofurazan 1-oxideBenzofurazan oxide2,1,3-Benzoxadiazole, 1-oxideBenzofurazan N-oxideNSC-1993034FFO6Y520RefChem:565234DTXCID2040600DTXSID5060063

Weitere Namen anzeigen

KIH-403AKOS 93854enzofurxanBenzofuzanBenzofuroximeBenzofuroxan,99%

207-559-12,1,3-Benzoxadiazole 1-oxide3-oxido-2,1,3-benzoxadiazol-3-ium2,1,3-benzoxadiazol-1-ium-1-olateBenzofurazan, 1-oxideBENZO[C][1,2,5]OXADIAZOLE 1-OXIDEMFCD00005807benzo[c]1,2,5-oxadiazol-1-ol

Datenbank-Bezeichner

CAS: 480-96-6
PubChem CID: 68075
DTXSID: DTXSID5060063
ChEMBL: CHEMBL2413971
UNII: 34FFO6Y520
EC Number: 207-559-1
Nikkaji: J12.992E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 51,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 131

Physikochemische Eigenschaften

Schmelzpunkt: 66 · 66-69 °C
Siedepunkt: 250.35 °C · 250.35°C (rough estimate)
Dichte: 1.4175 · 1.4175 (rough estimate)
Dampfdruck: 5.8 Pa · 5.8Pa at 25℃
Brechungsindex: 1.4738 · 1.4738 (estimate)
storage temp.: 2 · Sealed in dry,2-8°C
Löslichkeit: Acetone (Slightly), Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 4.58 · 4.58±0.46(Predicted)
Farbe: Yellow
Wasserlöslichkeit: Soluble in methanol. Insoluble in water.
BRN: 125112 · 125112
LogP: 1.43 · 1.43
CAS Datenbank: 480 · 480-96-6(CAS DataBase Reference)
NIST chemische Informationen: 1 · Benzofurazan, 1-oxide(480-96-6)
EPA chemische Informationen: 2 · 2,1,3-Benzoxadiazole, 1-oxide (480-96-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 8.5% (4 of 47) of reports.

Warning

H315 (91.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (91.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (87.2%): 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.；Reported as not meeting GHS hazard criteria per 4 of 47 reports by companies.；There are 6 notifications provided by 43 of 47 reports by companies with hazard statement code(s).；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

Regulatory InformationStatus: Active Update: 10-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/22876

Hazard Classes and CategoriesSkin Irrit. 2 (91.5%)；Eye Irrit. 2 (91.5%)；STOT SE 3 (87.2%)

Regulatorische Informationen

Regulatory InformationStatus: Active Update: 10-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/22876

Sicherheitsdaten

tsca: TSCA listed
hs_code: 29322090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-36-26

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information2,1,3-Benzoxadiazole, 1-oxide: ACTIVE

Anwendungen

VerwendenBenzofuroxan is used as an oxidant for the preparation of 2-arylsubstituted benzimidazoles, quinoxalines and 1,4-bis(alkylamino)-9,10-anthracenediones. It is also sued in the synthesis of 1,2-dinitrosobenzene.