5-Methoxybenzofurazan-1-oxide
Basic information
- CAS
7791-49-3- Standard SMILES
COc1ccc2c(c1)no[n+]2[O-]- InChIKey
ABSKHUSUHODMEL-UHFFFAOYSA-N- Molecular formula
- C7H6N2O3
- Average molar mass
- 166.13 g/mol
- Monoisotopic mass
- 166.03784206
Names & identifiers
- Preferred name
- 5-Methoxybenzofurazan-1-oxide
- IUPAC
- 5-methoxy-1-oxido-2,1,3-benzoxadiazol-1-ium
- English name
- 5-Methoxybenzofurazan-1-oxide
- Molecular formula
- C7H6N2O3
- Molecular weight
- 166.13
Names & synonyms
5-METHOXYBENZOFURAZAN-1-OXIDE7791-49-35-methoxy-1-oxido-2,1,3-benzoxadiazol-1-ium5-methoxy-2,1,3-benzoxadiazol-1-ium-1-olate5-Methoxy-2,1,3-benzoxadiazole 1-oxideMFCD00068052NSC2703525-methoxybenzofuroxan5-methoxybenzofuroxane5-Methoxybenzofurazan, 1-oxideSCHEMBL10574018STK383928
Show more names
2,1,3-Benzoxadiazole, 5-methoxy-, 1-oxide
AKOS004903528NSC-2703525-methoxybenzo[c]1,2,5-oxadiazol-1-olST4060584
Database identifiers
- CAS
7791-49-3- PubChem CID
- 321028
- DTXSID
DTXSID10999113- Nikkaji
- J749.471H
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 167
Physicochemical properties
- Melting point
- 115 · 115-118°C
- Boiling point
- 291.2 · 291.2±32.0 °C(Predicted)
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- pka
- 4.93 · 4.93±0.50(Predicted)
- BRN
- 643053 · 643053
- Safety Statements
- 22 · 22-24/25
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
- safety_code
- 22-24/25
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Related reactions
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Compound notes
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