CAS 609-15-4

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Also known as: 609-15-4, Ethyl 2-chloro-3-oxobutanoate, 2-chloroacetoacetic acid ethyl ester, Ethyl alpha-chloroacetoacetate, Butanoic acid, 2-chloro-3-oxo-, ethyl ester, Ethyl 2-chloro-3-oxobutyrate

Molecular Formula

C₆H₉ClO₃

Molecular Weight

164.59 g/mol

InChI Key

RDULEYWUGKOCMR-UHFFFAOYSA-N

FDA UNII

A9GFN94N9A

1 2D Structure

CAS 609-15-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-chloro-3-oxobutanoate

2.1.2 InChI

InChI=1S/C6H9ClO3/c1-3-10-6(9)5(7)4(2)8/h5H,3H2,1-2H3

2.1.3 InChI Key

RDULEYWUGKOCMR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C(C(=O)C)Cl

2.2 Other Identifiers

2.2.1 UNII

A9GFN94N9A

2.3 Synonyms

2.3.1 MeSH Synonyms

1. A 21960

2. A-21960

2.3.2 Depositor-Supplied Synonyms

1. 609-15-4

2. Ethyl 2-chloro-3-oxobutanoate

3. 2-chloroacetoacetic Acid Ethyl Ester

4. Ethyl Alpha-chloroacetoacetate

5. Butanoic Acid, 2-chloro-3-oxo-, Ethyl Ester

6. Ethyl 2-chloro-3-oxobutyrate

7. Ethyl-2-chloracetoacetate

8. 2-chloro-3-oxobutyric Acid Ethyl Ester

9. A 21960

10. 2-chloro-3-oxobutanoic Acid, Ethyl Ester

11. Acetoacetic Acid, 2-chloro-, Ethyl Ester

12. Nsc 78426

13. Ethyl .alpha.-chloroacetoacetate

14. Ethyl 2-chloracetoacetate

15. Ethyl-2-chloroacetoacetate

16. A9gfn94n9a

17. 2-chloro-3-oxo-butyric Acid Ethyl Ester

18. Dtxsid3049330

19. Nsc-78426

20. A-21960

21. Acetoacetic Acid, 2-chloro-, Ethyl Ester (8ci)

22. Ethyl2-chloroacetoacetate

23. Ccris 6889

24. Einecs 210-180-4

25. Ethyl2-chloro-3-oxobutanoate

26. Mfcd00009141

27. Ethyl 2-choroacetoacetate

28. 2-cl-ace

29. Unii-a9gfn94n9a

30. Ec 210-180-4

31. Ethyl 2-chloro-acetoacetate

32. Ethyl 2-chloroaceto-acetate

33. Ethyl-2-chloro Acetoacetate

34. Ethyl-2-chloro-acetoacetate

35. Schembl54869

36. Ethyl-2-chloro-3oxobutanoate

37. Ethyl 2-chloro-3-oxobutanate

38. Ethyl-alpha-chloroacetoacetate

39. Ethyl-2-chloro-3-oxobutanoate

40. Ethyl 2-chloro-3-oxo-butyrate

41. Chembl3186400

42. Dtxcid8029286

43. Alphachloroacetoacetic Ethyl Ester

44. Ethyl 2-chloroacetoacetate, 95%

45. Amy40194

46. Bcp17354

47. Nsc78426

48. Tox21_202936

49. 2-chloro Acetoacetic Acid Ethyl Ester

50. Akos000269010

51. Akos016039405

52. Cs-w018512

53. Ncgc00260482-01

54. Cas-609-15-4

55. A8472

56. Ft-0611898

57. En300-20317

58. D77847

59. F2190-0285

60. Ethyl 2-chloroacetoacetate, Produced By Wacker Chemie Ag, Burghausen, Germany, >=96% (gc)

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₆H₉ClO₃
Molecular Weight	164.59 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	43.4
Heavy Atom Count	10
Formal Charge	0
Complexity	144
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1