CAS-3949-36-8

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Also known as: 3949-36-8, 3-acetyl-2h-chromen-2-one, 3-acetylchromen-2-one, Coumarin, 3-acetyl-, 2h-1-benzopyran-2-one, 3-acetyl-, 8-acetyl dimethoxycoumarin

Molecular Formula

C₁₁H₈O₃

Molecular Weight

188.18 g/mol

InChI Key

CSPIFKKOBWYOEX-UHFFFAOYSA-N

FDA UNII

ID71XJ0D40

1 2D Structure

CAS 3949-36-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-acetylchromen-2-one

2.1.2 InChI

InChI=1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3

2.1.3 InChI Key

CSPIFKKOBWYOEX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)C1=CC2=CC=CC=C2OC1=O

2.2 Other Identifiers

2.2.1 UNII

ID71XJ0D40

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 3949-36-8

2. 3-acetyl-2h-chromen-2-one

3. 3-acetylchromen-2-one

4. Coumarin, 3-acetyl-

5. 2h-1-benzopyran-2-one, 3-acetyl-

6. 8-acetyl Dimethoxycoumarin

7. 3-acetyl-2h-1-benzopyran-2-one

8. 3-acetylbenzopyran-2-one

9. Chembl149463

10. Id71xj0d40

11. Nsc31678

12. Nsc-31678

13. 3-acetylcoumarine

14. 3-acetyl Coumarin

15. 2h-1-benzopyran-2-one,3-acetyl-

16. Einecs 223-541-6

17. Mfcd00006853

18. Nsc 31678

19. Ai3-61648

20. Maybridge1_000885

21. Prestwick0_000891

22. Prestwick1_000891

23. Prestwick2_000891

24. Prestwick3_000891

25. 3-acetylcoumarin, 96%

26. Unii-id71xj0d40

27. Bspbio_000702

28. Mls002154052

29. Schembl181862

30. 3-acetyl-1-benzopyran-2-one

31. Spbio_002911

32. Bpbio1_000774

33. 3-acetyl-2h-chromen-2-one #

34. Chebi:95250

35. Hms544a05

36. Zinc57909

37. Dtxsid10192627

38. Chebi:137384

39. Hms1570d04

40. Hms2097d04

41. Hms3059m24

42. Act07891

43. Bbl008903

44. Bdbm50353724

45. Btb 03234

46. Stk257028

47. Akos001083007

48. Ccg-214663

49. Ps-9795

50. Ncgc00016644-01

51. Ncgc00016644-02

52. Ncgc00179470-01

53. Amy202003292

54. Nci60_002723

55. Smr000054344

56. Cas-3949-36-8

57. Db-022157

58. A2200

59. Ab00513949

60. Cs-0149257

61. Eu-0067526

62. Ft-0614886

63. D78193

64. A824571

65. Ae-641/00804058

66. J-511498

67. Brd-k26954192-001-03-5

68. Brd-k26954192-001-06-8

69. Q27167088

70. F0150-0014

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₈O₃
Molecular Weight	188.18 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	188.047344113 g/mol
Monoisotopic Mass	188.047344113 g/mol
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	304
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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