CAS 98349-24-7

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Also known as: 98349-24-7, Ethyl 3-oxo-3-(2,4,5-trifluorophenyl)propanoate, 3-oxo-3-(2,4,5-trifluoro-phenyl)-propionic acid ethyl ester, Ethyl2,4,5-trifluorobenzoylacetate, Mfcd00792431, Ethyl 3-(2,4,5-trifluorophenyl)-3-oxopropanoate

Molecular Formula

C₁₁H₉F₃O₃

Molecular Weight

246.18 g/mol

InChI Key

OTCJYVJORKMTHX-UHFFFAOYSA-N

1 2D Structure

CAS 98349-24-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 3-oxo-3-(2,4,5-trifluorophenyl)propanoate

2.1.2 InChI

InChI=1S/C11H9F3O3/c1-2-17-11(16)5-10(15)6-3-8(13)9(14)4-7(6)12/h3-4H,2,5H2,1H3

2.1.3 InChI Key

OTCJYVJORKMTHX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 98349-24-7

2. Ethyl 3-oxo-3-(2,4,5-trifluorophenyl)propanoate

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

4. Ethyl2,4,5-trifluorobenzoylacetate

5. Mfcd00792431

6. Ethyl 3-(2,4,5-trifluorophenyl)-3-oxopropanoate

7. Ethyl (2,4,5-trifluorobenzoyl)acetate

8. Schembl670736

9. 1,3-difluoro-2-vinyl-benzene

10. Ambz0386

11. 3-oxo-3-(2,4,5-trifluorophenyl)propionic Acid Ethyl Ester

12. Dtxsid60374557

13. Act08473

14. Bcp12385

15. Zinc2569265

16. Ethyl 2,4,5-trifluoro-benzoylacetate

17. Ethyl 2,4,5-trifluorobenzoyl Acetate

18. Akos015853241

19. Ac-9843

20. Ps-7522

21. Sb40349

22. Wt81662

23. Sy019182

24. Db-057722

25. C3407

26. Cs-0033524

27. E1425

28. Ft-0642366

29. A22168

30. Ethyl 2,4,5-trifluoro-beta-oxobenzenepropanoate

31. 349e247

32. 2-(2,4,5-trifluorobenzoyl)acetic Acid Ethyl Ester

33. J-520896

34. 2,4,5-trifluoro-beta-oxobenzenepropanoic Acid, Ethyl Ester

35. 2,4,5-trifluoro-beta-oxo-benzenepropanoic Acid, Ethyl Ester

36. Benzenepropanoic Acid, 2,4,5-trifluoro-beta-oxo-, Ethyl Ester

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₉F₃O₃
Molecular Weight	246.18 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	246.05037863 g/mol
Monoisotopic Mass	246.05037863 g/mol
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	296
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

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