1-(2-Nitrophenyl)-1,3-butanedione
Basic information
- CAS
5463-78-5- Standard SMILES
CC(=O)CC(=O)c1ccccc1[N+](=O)[O-]- InChIKey
GHVZFKABKYFVRO-UHFFFAOYSA-N- Molecular formula
- C10H9NO4
- Average molar mass
- 207.18 g/mol
- Monoisotopic mass
- 207.05315777
Names & identifiers
- Preferred name
- 1-(2-Nitrophenyl)-1,3-butanedione
- IUPAC
- 1-(2-nitrophenyl)butane-1,3-dione
- English name
- 1-(2-nitrophenyl)butane-1,3-dione
- Molecular formula
- C10H9NO4
- Molecular weight
- 207.18
Names & synonyms
1-(2-nitrophenyl)butane-1,3-dione5463-78-51,3-BUTANEDIONE, 1-(o-NITROPHENYL)-1,3-Butanedione, 1-(2-nitrophenyl)-1-(o-Nitrophenyl)-1,3-butanedioneC7D6JJ4Y6C1-(2-Nitrophenyl)-1,3-butanedioneNSC-21484DTXSID00969906RefChem:1054034DTXCID201397450NSC 21484
Show more names
BRN 1877907NSC21484o-NitrobenzoylacetonUNII-C7D6JJ4Y6CWLN: WNR B1VV11, 1-(o-nitrophenyl)-1, 1-(2-nitrophenyl)-SCHEMBL8488879
Database identifiers
- CAS
5463-78-5- PubChem CID
- 21617
- DTXSID
DTXSID00969906- UNII
- C7D6JJ4Y6C
- Nikkaji
- J42.946E
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 80 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 282
Physicochemical properties
- Melting point
- 55 °C · 55 °C
- Boiling point
- 355.7 · 355.7±17.0 °C(Predicted)
- Density
- 1.271 · 1.271±0.06 g/cm3(Predicted)
- pka
- 8.26 · 8.26±0.23(Predicted)
- FDA UNII
- 7 D6JJ4Y6C · C7D6JJ4Y6C
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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