5-(Ethoxycarbonyl)benzo[c][1,2,5]oxadiazole 1-oxide
Basic information
- CAS
17348-71-9- Standard SMILES
CCOC(=O)c1ccc2c(c1)no[n+]2[O-]- InChIKey
PNSWPHLJTBSRJR-UHFFFAOYSA-N- Molecular formula
- C9H8N2O4
- Average molar mass
- 208.17 g/mol
- Monoisotopic mass
- 208.04840674
Names & identifiers
- Preferred name
- 5-(Ethoxycarbonyl)benzo[c][1,2,5]oxadiazole 1-oxide
- IUPAC
- ethyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
- English name
- Ethyl benzofuroxan-5-carboxylate
- Molecular formula
- C9H8N2O4
- Molecular weight
- 208.17
Names & synonyms
17348-71-95-(Ethoxycarbonyl)benzo[c][1,2,5]oxadiazole 1-oxideethyl 2,1,3-benzoxadiazole-5-carboxylate 1-oxideethyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate2,1,3-Benzoxadiazole-5-carboxylic acid, ethyl ester, 1-oxide5-(ethoxycarbonyl)-2,1,3-benzoxadiazol-1-ium-1-olateethyl 1-hydroxybenzo[c]1,2,5-oxadiazole-5-carboxylateMFCD00276595SBB094001STK548415AKOS000631971AS-71100
Show more names
BUTTPARK 95\04-24Ethyl benzofuroxan-5-carboxylatebenzofuroxan-5-carboxylic acid ethyl ester2,3-Dihydro-benzofuran-5-carboxylic acid ethyl ester1-oxy-benzo[1,2,5]oxadiazole-5-carboxylic acid ethyl ester
DB-368128CS-0333873ST510491545-(Ethoxycarbonyl)benzo[c][1,2,5]oxadiazole1-oxide
Database identifiers
- CAS
17348-71-9- PubChem CID
- 736800
- DTXSID
DTXSID00938394
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 248
Physicochemical properties
- Melting point
- 66 · 66-67°C
- Boiling point
- 335.7 · 335.7±34.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- 2.72 · 2.72±0.50(Predicted)
- Hazard Codes
- Xi
- Hazard Note
- Irritant
- HS Code
- 2918999090 · 2918999090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2918999090
- hazard_code
- Xi
- hazard_note
- Irritant
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Compound notes
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