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Also known as: 1076-38-6, 4-coumarinol, Benzotetronic acid, 4-hydroxy-2h-chromen-2-one, 4-hydroxychromen-2-one, 2h-1-benzopyran-2-one, 4-hydroxy-
Molecular Formula
C9H6O3
Molecular Weight
162.14  g/mol
InChI Key
VXIXUWQIVKSKSA-UHFFFAOYSA-N
FDA UNII
X954ZLL2RD

CAS 1076-38-6
4-hydroxycoumarin is a natural product found in Vitis vinifera, Ruta graveolens, and Apis cerana with data available.
1 2D Structure

CAS 1076-38-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-hydroxychromen-2-one
2.1.2 InChI
InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H
2.1.3 InChI Key
VXIXUWQIVKSKSA-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CC(=O)O2)O
2.2 Other Identifiers
2.2.1 UNII
X954ZLL2RD
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 4-oh Coumarin

2.3.2 Depositor-Supplied Synonyms

1. 1076-38-6

2. 4-coumarinol

3. Benzotetronic Acid

4. 4-hydroxy-2h-chromen-2-one

5. 4-hydroxychromen-2-one

6. 2h-1-benzopyran-2-one, 4-hydroxy-

7. Coumarin, 4-hydroxy-

8. 4-hydroxy-2h-1-benzopyran-2-one

9. 4-hydroxy Coumarin

10. 4-hydroxy-chromen-2-one

11. 4-hydroxy-1-benzopyran-2-one

12. 4-hydroxy-2-chromenone

13. 2-hydroxychromone

14. Mfcd00006856

15. 4-hydroxy-2h-benzo[b]pyran-2-one

16. X954zll2rd

17. Chembl301141

18. 22105-09-5

19. Chebi:40070

20. Nsc11889

21. Nsc-11889

22. 4-hydroxy-2h-1-benzopyran-2-one (4-hydroxycoumarin)

23. 4-hydroxy-coumarin

24. 4- Hydroxycoumarin

25. 4hc

26. Einecs 214-060-2

27. Nsc 11889

28. 4h-1-benzopyran-4-one, 2-hydroxy-

29. Unii-x954zll2rd

30. Brn 0129768

31. Hydroxychromone

32. Ai3-52393

33. 4-hyroxycoumarin

34. 4-hydroxyl Coumarin

35. 4-monohydroxycoumarin

36. 4-hydroxycoumarin, 98%

37. Cbiol_000838

38. Wln: T66 Bovj Eq

39. 5-18-01-00378 (beilstein Handbook Reference)

40. Mls004491719

41. Schembl131312

42. Megxm0_000452

43. Schembl1961365

44. Dtxsid8061472

45. Acon1_001952

46. 4-hydroxy-2h-chromen-2-one #

47. Dtxsid50944748

48. Hms1607g02

49. 4-hydroxy-2-oxo-2h-1-benzopyran

50. 2-hydroxy-4h-1-benzopyran-4-one

51. Bcp31120

52. Hy-n6856

53. Str01861

54. Bbl027616

55. Bdbm50055710

56. Iccb4_000134

57. Stk801816

58. Zinc18154848

59. Zinc96006086

60. Akos000119142

61. Akos037515220

62. Am84328

63. Db03410

64. 4-hydroxycoumarin [usp Impurity]

65. Ncgc00179970-01

66. Ac-13227

67. Nci60_000453

68. Smr000112320

69. Sy001614

70. Db-014485

71. Bb 0220623

72. Cs-0015925

73. Eu-0066799

74. Ft-0602218

75. Ft-0660645

76. H0235

77. C20414

78. D71127

79. Warfarin Sodium Impurity B [ep Impurity]

80. 4-hydroxycoumarin, Vetec(tm) Reagent Grade, 98%

81. Sr-01000389319

82. J-515519

83. J-620003

84. Sr-01000389319-1

85. Brd-k48844111-001-01-4

86. Q25323691

87. Z56922074

88. 4-hydroxy-1-benzopyran-2-one; 4-hydroxycoumarin

89. F0266-2972

90. 4-hydroxy Coumarin;4-coumarinol;4-hydroxy-2h-chromen-2-one

2.4 Create Date
2011-12-26
3 Chemical and Physical Properties
Molecular Weight 162.14 g/mol
Molecular Formula C9H6O3
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass162.031694049 g/mol
Monoisotopic Mass162.031694049 g/mol
Topological Polar Surface Area46.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity232
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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