2-(4-chlorophenyl)-2-oxoethyl 3-(1,3-dioxooctahydro-4,6-ethenocyclopropa[f]isoindol-2(1H)-yl)benzoate
Basic information
- CAS
473804-71-6- Standard SMILES
O=C(COC(=O)c1cccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1)c1ccc(Cl)cc1- InChIKey
ZAOVROQWEBYQRC-UHFFFAOYSA-N- Molecular formula
- C26H20ClNO5
- Average molar mass
- 461.9 g/mol
- Monoisotopic mass
- 461.1030004
Names & identifiers
- Preferred name
- 2-(4-chlorophenyl)-2-oxoethyl 3-(1,3-dioxooctahydro-4,6-ethenocyclopropa[f]isoindol-2(1H)-yl)benzoate
- IUPAC
- [2-(4-chlorophenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
- English name
- 2-(4-chlorophenyl)-2-oxoethyl 3-(1,3-dioxo-3,3a,4,4a,5,5a,6,6a-octahydro-4,6-ethenocyclopropa[f]isoindol-2(1H)-yl)benzoate
- Molecular formula
- C26H20ClNO5
- Molecular weight
- 461.89
Names & synonyms
2-(4-chlorophenyl)-2-oxoethyl 3-(1,3-dioxo-3,3a,4,4a,5,5a,6,6a-octahydro-4,6-ethenocyclopropa[f]isoindol-2(1H)-yl)benzoate2-(4-chlorophenyl)-2-oxoethyl 3-(1,3-dioxooctahydro-4,6-ethenocyclopropa[f]isoindol-2(1H)-yl)benzoateRCL L209953STK270004AKOS003285657AKOS022074520CCG-343000ST508552012-(4-chlorophenyl)-2-oxoethyl 3-(3,5-dioxo-4-azatetracyclo[5.3.2.0<2,6>.0<8,10 >]dodec-11-en-4-yl)benzoate473804-71-6Benzoic acid, 3-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop[f]isoindol-2(1H)-yl)-, 2-(4-chlorophenyl)-2-oxoethyl ester
Database identifiers
- CAS
473804-71-6- PubChem CID
- 2906409
- EC Number
- 126-315-4
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 80.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 872
Physicochemical properties
- Boiling point
- 726.7 · 726.7±60.0 °C(Predicted)
- Density
- 1.428 · 1.428±0.06 g/cm3(Predicted)
- pka
- -12.06 · -12.06±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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, 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 CategoriesAcute Tox. 4 (100%)
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Compound notes
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