Basic information
- CAS
348123-38-6- Standard SMILES
O=C(Oc1cccc(N2C(=O)C3CCCCC3C2=O)c1)c1ccc(Cl)cc1- InChIKey
VXKNLTHIQRJVJP-UHFFFAOYSA-N- Molecular formula
- C21H18ClNO4
- Average molar mass
- 383.8 g/mol
- Monoisotopic mass
- 383.0924357
Names & identifiers
- Preferred name
- 3-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl 4-chlorobenzoate
- IUPAC
- [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-chlorobenzoate
- English name
- 3-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl 4-chlorobenzoate
- Molecular formula
- C21H18ClNO4
- Molecular weight
- 383.82
Names & synonyms
3-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl 4-chlorobenzoateSTK252442AKOS003236313AKOS022075952[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-chlorobenzoateAK-918/12221140Benzoic acid, 4-chloro-, 3-(octahydro-1,3-dioxo-2H-isoindol-2-yl)phenyl ester
Database identifiers
- CAS
348123-38-6- PubChem CID
- 3432943
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 63.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 577
Physicochemical properties
- Boiling point
- 631 · 631.0±40.0 °C(Predicted)
- Density
- 1.35 · 1.350±0.06 g/cm3(Predicted)
- pka
- -1.71 · -1.71±0.20(Predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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