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Overview of CAS 720-94-5

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4CH-024399
PharmaCompass
4CH-024399
Also known as: 720-94-5, 4,4,4-trifluoro-1-(p-tolyl)butane-1,3-dione, 1-(4-methylphenyl)-4,4,4-trifluorobutane-1,3-dione, L-(4-methylphenyl)-4,4,4-trifluorobutane-1,3-dione, 4,4,4-trifluoro-1-[4-(methyl)phenyl]-butane-1,3-dione, 4,4,4-trifluoro-1-p-tolylbutane-1,3-dione
Molecular Formula
C11H9F3O2
Molecular Weight
230.186  g/mol
InChI Key
WRZMHTIRFOFFPY-UHFFFAOYSA-N

1 2D Structure

4CH-024399

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione
2.1.2 InChI
InChI=1S/C11H9F3O2/c1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3
2.1.3 InChI Key
WRZMHTIRFOFFPY-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)CC(=O)C(F)(F)F
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 720-94-5

2. 4,4,4-trifluoro-1-(p-tolyl)butane-1,3-dione

3. 1-(4-methylphenyl)-4,4,4-trifluorobutane-1,3-dione

4. L-(4-methylphenyl)-4,4,4-trifluorobutane-1,3-dione

5. 4,4,4-trifluoro-1-[4-(methyl)phenyl]-butane-1,3-dione

6. 4,4,4-trifluoro-1-p-tolylbutane-1,3-dione

7. 4,4,4-trifluoro-1-p-tolyl-butane-1,3-dione

8. Wrzmhtirfoffpy-uhfffaoysa-n

9. 1-(4-methylphenyl)-4,4,4-triflurobutane-1,3-dione

10. 1,3-butanedione, 4,4,4-trifluoro-1-(4-methylphenyl)-

11. 3-(4-methylbenzoyl)-1,1,1-trifluoroacetone

12. Tos-bb-0661

13. Pubchem19836

14. Ac1lb2gv

15. Schembl1593867

16. Ctk5d5527

17. Ks-00000jnm

18. Dtxsid00338613

19. Molport-000-161-256

20. Act04868

21. Albb-006417

22. Anw-73998

23. Bbl010147

24. Sbb020540

25. Stk298732

26. Akos000210504

27. Zinc100003183

28. Mcule-6102866166

29. Rp18105

30. An-47408

31. As-11425

32. En000511

33. Sc-17246

34. Ab0003301

35. Kb-119654

36. Tl8005050

37. Tr-023615

38. 4ch-024399

39. Ft-0632874

40. St24042524

41. St45092309

42. A-8998

43. 1,3-butanedione, 4,4,4-trifluoro-1-p-tolyl-

44. 4,4,4-trifluoro-1-(p-tolyl)-1,3-butanedione

45. 720m945

46. A837422

47. I01-7074

48. J-513961

49. 1-(4-methylphenyl)-4,4,4-trifluoro-1,3-butanedione

50. 4,4,4-trifluoro-1-(4-methylphenyl)-1,3 Butanedione

51. 4,4,4-trifluoro-1-(4-methylphenyl)-1,3-butanedione

52. 1,3-butanedione,4,4,4-trifluoro-1-(4-methylphenyl)-

53. 1-(4-methyl-phenyl)-4,4,4-trifluoro-butane-1,3-dione

54. 4,4,4-trifluoro-1-(4-methyl-phenyl)-butane-1,3-dione

55. 4,4,4-trifluoro-1-(4-methylphenyl)-1,3-butanedione #

56. 4,4,4-trifluoro-1-(4-methylphenyl)-butane-1,3-dione

57. 4-(4'-methylphenyl)-1,1,1-trifluoro-2,4-butanedione

58. 1-(4-methylphenyl)-4,4,4-trifluorobutane - 1,3- Dione

59. 4,4,4-tris(fluoranyl)-1-(4-methylphenyl)butane-1,3-dione

60. Benzene, 1-(3-trifluoromethyl-3-hydroxypropenoyl)-4-methyl-

61. 4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione, Aldrichcpr

2.3 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 230.186 g/mol
Molecular Formula C11H9F3O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass230.055 g/mol
Monoisotopic Mass230.055 g/mol
Topological Polar Surface Area34.1 A^2
Heavy Atom Count16
Formal Charge0
Complexity275
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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