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4H-1-Benzopyran-4-one, 2-hydroxy-
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

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

4H-1-Benzopyran-4-one, 2-hydroxy-

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
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