Basic information
- CAS
339096-79-6- Standard SMILES
C/[N+]([O-])=C/CC(=O)C=Cc1ccc(Cl)cc1- InChIKey
RHHLAUFDBPPMTK-XCGFSGNXSA-N- Molecular formula
- C12H12ClNO2
- Average molar mass
- 237.68 g/mol
Names & identifiers
- Preferred name
- CID 1486304
- IUPAC
- 5-(4-chlorophenyl)-N-methyl-3-oxopent-4-en-1-imine oxide
- English name
- [5-(4-Chlorophenyl)-3-oxo-4-pentenylidene](methyl)ammoniumolate
- Molecular formula
- C12H12ClNO2
- Molecular weight
- 237.68
Names & synonyms
1-Penten-3-one, 1-(4-chlorophenyl)-5-(methyloxidoimino)-[5-(4-Chlorophenyl)-3-oxo-4-pentenylidene](methyl)ammoniumolate(E)-[(4Z)-5-(4-chlorophenyl)-3-oxopent-4-en-1-ylidene](methyl)oxidoazanium
Database identifiers
- CAS
339096-79-6
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 291
Physicochemical properties
- Boiling point
- 480.5 · 480.5±33.0 °C(Predicted)
- Density
- 1.199 · 1.199±0.06 g/cm3(Predicted)
- pka
- 1.49 · 1.49±0.53(Predicted)
Chemistry & industry
Suppliers3 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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