2-(3-Chlorophenyl)-4-(ethoxymethylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
Basic information
- CAS
554405-56-0- Standard SMILES
CCO/C=C1/C(=O)N(c2cccc(Cl)c2)C(=O)c2ccccc21- InChIKey
IKXRQCYRSYXSOF-LFIBNONCSA-N- Molecular formula
- C18H14ClNO3
- Average molar mass
- 327.8 g/mol
- Monoisotopic mass
- 327.066221
Names & identifiers
- Preferred name
- 2-(3-Chlorophenyl)-4-(ethoxymethylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
- IUPAC
- (4E)-2-(3-chlorophenyl)-4-(ethoxymethylidene)isoquinoline-1,3-dione
- English name
- 2-(3-chlorophenyl)-4-(ethoxymethylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
- Molecular formula
- C18H14ClNO3
- Molecular weight
- 327.76
Names & synonyms
2-(3-chlorophenyl)-4-(ethoxymethylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione554405-56-0RefChem:455408978-414-4(4E)-2-(3-chlorophenyl)-4-(ethoxymethylidene)isoquinoline-1,3-dioneEN300-02964G35231AB00716072-01Z568912901,3(2H,4H)-Isoquinolinedione, 2-(3-chlorophenyl)-4-(ethoxymethylene)-
Database identifiers
- CAS
554405-56-0- PubChem CID
- 2392300
- EC Number
- 978-414-4
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 46.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 504
Physicochemical properties
- Boiling point
- 525.3 · 525.3±50.0 °C(Predicted)
- Density
- 1.385 · 1.385±0.06 g/cm3(Predicted)
- pka
- -2 · -2.00±0.20(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
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Related reactions
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Compound notes
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