1-(1-Oxidopyridin-6-yl)ethanone
Basic information
- CAS
2457-50-3- Standard SMILES
CC(=O)c1cccc[n+]1[O-]- InChIKey
VHZYBRINFLDXLR-UHFFFAOYSA-N- Molecular formula
- C7H7NO2
- Average molar mass
- 137.14 g/mol
- Monoisotopic mass
- 137.04767847
Names & identifiers
- Preferred name
- 1-(1-Oxidopyridin-6-yl)ethanone
- IUPAC
- 1-(1-oxidopyridin-1-ium-2-yl)ethanone
- English name
- Ethanone, 1-(1-oxido-2-pyridinyl)- (9CI)
- Molecular formula
- C7H7NO2
- Molecular weight
- 137.14
Names & synonyms
2457-50-32-acetylpyridine n-oxide1-(1-oxidopyridin-6-yl)ethanone2-Acetylpyridine 1-oxideEthanone, 1-(1-oxido-2-pyridinyl)-1-(1-oxidopyridin-1-ium-2-yl)ethanoneEthanone, 1-(1-oxido-2-pyridinyl)- (9CI)NSC3583692-acetylpyridine-N-oxide2-acetyl-pyridine-N-oxidepyridine 1-oxide, 2-acetyl-SCHEMBL4833163
Show more names
Triptolide Impurity 1 (Triptonide)
DTXSID80320359VHZYBRINFLDXLR-UHFFFAOYSA-NNSC-358369DB-286883H636631-(1-Oxo-1lambda~5~-pyridin-2-yl)ethan-1-one
Database identifiers
- CAS
2457-50-3- PubChem CID
- 337998
- DTXSID
DTXSID80320359- EC Number
- 607-404-1
- Nikkaji
- J703.594B
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 42.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 136
Physicochemical properties
- Melting point
- 35 · 35-36 °C
- Boiling point
- 82 °C · 82 °C(Press: 0.3 Torr)
- Density
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- pka
- -1.01 · -1.01±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
13 records
Compound notes
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