2,5-Cyclohexadien-1-one, 4-[[4-(dimethylamino)phenyl]imino]-2,5-dimethyl-
Basic information
- CAS
57239-95-9- Standard SMILES
CC1=CC(=Nc2ccc(N(C)C)cc2)C(C)=CC1=O- InChIKey
TTWDZZGYMXHHAW-UHFFFAOYSA-N- Molecular formula
- C16H18N2O
- Average molar mass
- 254.33 g/mol
- Monoisotopic mass
- 254.1419132
Overview
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Names & identifiers
- Preferred name
- 2,5-Cyclohexadien-1-one, 4-[[4-(dimethylamino)phenyl]imino]-2,5-dimethyl-
- IUPAC
- 4-[4-(dimethylamino)phenyl]imino-2,5-dimethylcyclohexa-2,5-dien-1-one
- English name
- (4E)-4-{[4-(dimethylamino)phenyl]imino}-2,5-dimethylcyclohexa-2,5-dien-1-one
- Molecular formula
- C16H18N2O
- Molecular weight
- 254.33
Names & synonyms
NSC1473657239-95-9SCHEMBL11309468TTWDZZGYMXHHAW-BMRADRMJSA-NNSC-147362,5-Cyclohexadien-1-one, 4-[[4-(dimethylamino)phenyl]imino]-2,5-dimethyl-AKOS024340662(4Z)-4-{[4-(dimethylamino)phenyl]imino}-2,5-dimethyl-2,5-cyclohexadien-1-one2,5-DIMETHYL-4-(4-(DIMETHYLAMINO)PHENYLIMINO)-2,5-CYCLOHEXADIEN-1-ONE(4E)-4-{[4-(dimethylamino)phenyl]imino}-2,5-dimethylcyclohexa-2,5-dien-1-one
Database identifiers
- CAS
57239-95-9- PubChem CID
- 225415
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 32.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 449
Physicochemical properties
- Boiling point
- 381.737 · 381.737±42.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.049 · 1.049±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 6.118 · 6.118±0.24(predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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
- H335-H315-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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Compound notes
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