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Chemistry

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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

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 Formula	C₉H₆O₃
Molecular Weight	162.14 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	162.031694049 g/mol
Monoisotopic Mass	162.031694049 g/mol
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	232
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