CAS 101987-86-4

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Also known as: 101987-86-4, Ethyl 3-chloro-2,4,5-trifluorobenzoylacetate, Ethyl beta-(3-chloro-2,4,5-trifluorophenyl)-beta-oxopropionate, Ethyl3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate, Ethyl 2-(3-chloro-2,4,5-trifluorobenzoyl)acetate, Ambz0381

Molecular Formula

C₁₁H₈ClF₃O₃

Molecular Weight

280.63 g/mol

InChI Key

LZMXLCPYJNRWNQ-UHFFFAOYSA-N

1 2D Structure

CAS 101987-86-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate

2.1.2 InChI

InChI=1S/C11H8ClF3O3/c1-2-18-8(17)4-7(16)5-3-6(13)11(15)9(12)10(5)14/h3H,2,4H2,1H3

2.1.3 InChI Key

LZMXLCPYJNRWNQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)CC(=O)C1=CC(=C(C(=C1F)Cl)F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 101987-86-4

2. Ethyl 3-chloro-2,4,5-trifluorobenzoylacetate

3. Ethyl Beta-(3-chloro-2,4,5-trifluorophenyl)-beta-oxopropionate

4. Ethyl3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate

5. Ethyl 2-(3-chloro-2,4,5-trifluorobenzoyl)acetate

6. Ambz0381

7. Schembl3190199

8. Dtxsid90448957

9. Bcp10400

10. Ab2837

11. Mfcd09037898

12. Zinc22006763

13. 3-(3-chloro-2,4,5-trifluoro-phenyl)-3-oxo-propionic Acid Ethyl Ester

14. Akos005762853

15. Am85449

16. Ac-22721

17. Ds-15133

18. Db-001363

19. Ft-0697180

20. 987e864

21. J-520862

22. 3-chloro-2,4,5-trifluoro-beta-oxo-benzenepropanoic Acid Ethyl Ester

23. Benzenepropanoic Acid, 3-chloro-2,4,5-trifluoro-beta-oxo-, Ethyl Ester

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₈ClF₃O₃
Molecular Weight	280.63 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	280.0114063 g/mol
Monoisotopic Mass	280.0114063 g/mol
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	327
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1