Acetonitrile oxide
Basic information
- CAS
7063-95-8- Standard SMILES
CC#[N+][O-]- InChIKey
PFCUZDIEKKTHCH-UHFFFAOYSA-N- Molecular formula
- C2H3NO
- Average molar mass
- 57.05 g/mol
- Monoisotopic mass
- 57.02146372
Overview
Acetonitrile oxide is the nitrile oxide resulting from the oxidation of the nitrogen atom of acetonitrile. It is functionally related to an acetonitrile.
Names & identifiers
- Preferred name
- Acetonitrile oxide
- IUPAC
- acetonitrile oxide
- English name
- 1-Aza-1-propyne1-oxide
- Molecular formula
- C2H3NO
- Molecular weight
- 57.05
Names & synonyms
acetonitrile oxideCHEBI:47841RefChem:109005CH3CNOACETONITRILE N-OXIDEethylidyneazane oxideCH3-C#NO(ethylidyneazaniumyl)oxidanideN-oxidoethanimineSCHEMBL4013800PFCUZDIEKKTHCH-UHFFFAOYSA-NQ27120821
Show more names
Ethanenitrile oxideN- oxide acetonitrile1-Aza-1-propyne1-oxideAcetonitrile, N-oxide (7CI,8CI,9CI)
Database identifiers
- CAS
7063-95-8- PubChem CID
- 522391
- ChEBI
CHEBI:47841- Nikkaji
- J363.129J
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 30.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 4
- Formal charge
- 0
- Complexity
- 54.9
Experimental & physicochemical properties
SpringerMaterials PropertiesDunham energy parameter
Physicochemical properties
- Density
- 0.88 · 0.88±0.1 g/cm3(Predicted)
- solubility
- sol petroleum ether, ether, benzene, dichloromethane, ethanol, chloroform; insol cold (-60 °C) petroleum ether.
Chemistry & industry
Additional notes
DefinitionChEBI: The nitrile oxide resulting from the oxidation of the nitrogen atom of acetonitrile.
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Related reactions
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Compound notes
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