Benzofuroxan
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Basic information
- CAS
480-96-6- Standard SMILES
[O-][n+]1onc2ccccc21- InChIKey
OKEAMBAZBICIFP-UHFFFAOYSA-N- Molecular formula
- C6H4N2O2
- Average molar mass
- 136.11 g/mol
- Monoisotopic mass
- 136.02727738
Names & identifiers
- Preferred name
- Benzofuroxan
- IUPAC
- 3-oxido-2,1,3-benzoxadiazol-3-ium
- English name
- Benzofuroxan
- Molecular formula
- C6H4N2O2
- Molecular weight
- 136.11
Names & synonyms
Benzofuroxan480-96-6BenzofuroxaneBenzofurazan 1-oxideBenzofurazan oxide2,1,3-Benzoxadiazole, 1-oxideBenzofurazan N-oxideNSC-1993034FFO6Y520RefChem:565234DTXCID2040600DTXSID5060063
Show more names
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
Database identifiers
- CAS
480-96-6- PubChem CID
- 68075
- DTXSID
DTXSID5060063- ChEMBL
CHEMBL2413971- UNII
- 34FFO6Y520
- EC Number
- 207-559-1
- Nikkaji
- J12.992E
Properties
Computed structural propertiesFilling in
- XLogP
- 1.4
- Topological polar surface area
- 51.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 131
Physicochemical properties
- Melting point
- 66 · 66-69 °C
- Boiling point
- 250.35 °C · 250.35°C (rough estimate)
- Density
- 1.4175 · 1.4175 (rough estimate)
- vapor pressure
- 5.8 Pa · 5.8Pa at 25℃
- refractive index
- 1.4738 · 1.4738 (estimate)
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- Acetone (Slightly), Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 4.58 · 4.58±0.46(Predicted)
- color
- Yellow
- Water Solubility
- Soluble in methanol. Insoluble in water.
- BRN
- 125112 · 125112
- LogP
- 1.43 · 1.43
- CAS DataBase Reference
- 480 · 480-96-6(CAS DataBase Reference)
- FDA UNII
- 34 FFO6Y520 · 34FFO6Y520
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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.
Hazard information
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%)
Regulatory information
Regulatory InformationStatus: Active Update: 10-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/22876
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2,1,3-Benzoxadiazole, 1-oxide: ACTIVE
Applications
UsesBenzofuroxan 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.
Upstream & downstream products
Downstream products
Related reactions
26 records
Compound notes
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