1-[3a,11c-dihydro-3H-benzo[5,6]chromeno[4,3-c]isoxazol-1(4H)-yl]-2-chloro-1-ethanone
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Basic information
- CAS
477853-77-3- Standard SMILES
O=C(CCl)N1OCC2COc3ccc4ccccc4c3C21- InChIKey
UIBVDTANHAJVSU-UHFFFAOYSA-N- Molecular formula
- C16H14ClNO3
- Average molar mass
- 303.74 g/mol
Names & identifiers
- Preferred name
- 1-[3a,11c-dihydro-3H-benzo[5,6]chromeno[4,3-c]isoxazol-1(4H)-yl]-2-chloro-1-ethanone
- IUPAC
- 2-chloro-1-(11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaen-16-yl)ethanone
- English name
- 1-[3a,11c-Dihydro-3H-benzo[5,6]chromeno[4,3-c]isoxazol-1(4H)-yl]-2-chloro-1-ethanone
- Molecular formula
- C16H14ClNO3
- Molecular weight
- 303.74
Names & synonyms
477853-77-31-[3a,11c-dihydro-3H-benzo[5,6]chromeno[4,3-c]isoxazol-1(4H)-yl]-2-chloro-1-ethanoneMFCD019358352-chloro-1-{11,15-dioxa-16-azatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1(10),2(7),3,5,8-pentaen-16-yl}ethan-1-one2-chloro-1-(11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaen-16-yl)ethanone1-[3a,11c-Dihydro-3H-benzo[5,6]chromeno[4,3-c] isoxazol-1(4H)-yl]-2-chloro-1-ethanoneAKOS00507734711F-918Ethanone, 2-chloro-1-(3a,11c-dihydro-3H-naphtho[1',2':5,6]pyrano[4,3-c]isoxazol-1(4H)-yl)-
Database identifiers
- CAS
477853-77-3
Properties
Computed structural propertiesFilling in
- XLogP
- 2.9
- Topological polar surface area
- 38.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 418
Physicochemical properties
- Melting point
- 159 · 159-161°C
- Boiling point
- 446.4 · 446.4±55.0 °C(Predicted)
- Density
- 1.378 · 1.378±0.06 g/cm3(Predicted)
- pka
- -2.19 · -2.19±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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