Basic information
- CAS
1024580-09-3- Standard SMILES
O=C(O)c1ccccc1N1C(=O)C2C3C=CC(C4CC34)C2C1=O- InChIKey
QEVOOOHLWGANKM-UHFFFAOYSA-N- Molecular formula
- C18H15NO4
- Average molar mass
- 309.3 g/mol
- Monoisotopic mass
- 309.10010796
Names & identifiers
- Preferred name
- 2-(1,3-dioxooctahydro-4,6-ethenocyclopropa[f]isoindol-2(1H)-yl)benzoic acid
- IUPAC
- 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoic acid
- English name
- Benzoic acid, 2-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop[f]isoindol-2(1H)-yl)-
- Molecular formula
- C18H15NO4
- Molecular weight
- 309.32
Names & synonyms
RCL L210153STK3592932-(1,3-dioxooctahydro-4,6-ethenocyclopropa[f]isoindol-2(1H)-yl)benzoic acidAKOS003397534AKOS022061539ST508609762-(3,5-dioxo-4-azatetracyclo[5.3.2.0<2,6>.0<8,10>]dodec-11-en-4-yl)benzoic aci d1024580-09-32-(1,3-dioxo-3,3a,4,4a,5,5a,6,6a-octahydro-4,6-ethenocyclopropa[f]isoindol-2(1H)-yl)benzoic acidBenzoic acid, 2-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop[f]isoindol-2(1H)-yl)-
Database identifiers
- CAS
1024580-09-3- PubChem CID
- 5199876
- EC Number
- 126-378-8
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 74.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 605
Physicochemical properties
- Boiling point
- 595.7 · 595.7±50.0 °C(Predicted)
- Density
- 1.472 · 1.472±0.06 g/cm3(Predicted)
- pka
- 3.51 · 3.51±0.36(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, P301+P317, P330, 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%)
Chemistry & industry
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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