5-Nitrobenzisoxazole
Basic information
- CAS
39835-28-4- Standard SMILES
O=[N+]([O-])c1ccc2oncc2c1- InChIKey
TWOYWCWKYDYTIP-UHFFFAOYSA-N- Molecular formula
- C7H4N2O3
- Average molar mass
- 164.12 g/mol
- Monoisotopic mass
- 164.02219199
Names & identifiers
- Preferred name
- 5-Nitrobenzisoxazole
- IUPAC
- 5-nitro-1,2-benzoxazole
- English name
- 5-Nitro-1,2-benzisoxazole
- Molecular formula
- C7H4N2O3
- Molecular weight
- 164.12
Names & synonyms
39835-28-45-NitrobenzisoxazoleDTXSID00192898RefChem:1073166DTXCID401153895-Nitro-1,2-benzisoxazole5-nitro-1,2-benzoxazole5-NITROBENZO[D]ISOXAZOLEMFCD06659648H5J5-nitro benzisoxazole5-Nitro-benzo[d]isoxazole
Show more names
5-Nitroindoxazene1,2-Benzisoxazole, 5-nitro-1,2-Benzisoxazole,5-nitro-(6CI,9CI)
CHEMBL313378SCHEMBL4075158SCHEMBL7825764TWOYWCWKYDYTIP-UHFFFAOYSA-NAKOS006292614AB26014CS-W022419GS-4282
Database identifiers
- CAS
39835-28-4- PubChem CID
- 142385
- DTXSID
DTXSID00192898- ChEMBL
CHEMBL313378- Nikkaji
- J53.055G
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 71.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 192
Experimental & physicochemical properties
LogP1.46
Physicochemical properties
- Melting point
- 126 · 126-127 °C(Solv: ethanol (64-17-5))
- Boiling point
- 321.7 · 321.7±15.0 °C(Predicted)
- Density
- 1.473 · 1.473±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- powder
- pka
- -5.29 · -5.29±0.30(Predicted)
- color
- White
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
- HS Code
- 2934999090 · 2934999090
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
- 2934999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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