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Also known as: 87-41-2, Isobenzofuran-1(3h)-one, 2-benzofuran-1(3h)-one, 1(3h)-isobenzofuranone, 1-phthalanone, Phthalolactone
Molecular Formula
C8H6O2
Molecular Weight
134.13  g/mol
InChI Key
WNZQDUSMALZDQF-UHFFFAOYSA-N
FDA UNII
8VV922U86J

CAS 87-41-2
phthalide is a natural product found in Ligusticum striatum and Ligusticum chuanxiong with data available.
1 2D Structure

CAS 87-41-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3H-2-benzofuran-1-one
2.1.2 InChI
InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2
2.1.3 InChI Key
WNZQDUSMALZDQF-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1C2=CC=CC=C2C(=O)O1
2.2 Other Identifiers
2.2.1 UNII
8VV922U86J
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 87-41-2

2. Isobenzofuran-1(3h)-one

3. 2-benzofuran-1(3h)-one

4. 1(3h)-isobenzofuranone

5. 1-phthalanone

6. Phthalolactone

7. 3h-2-benzofuran-1-one

8. 3h-isobenzofuran-1-one

9. Phthalanone

10. Isobenzofuranone

11. 1-isobenzofuranone

12. 2-hydroxymethylbenzoic Acid, Gamma-lactone

13. Mfcd00005906

14. Chebi:38085

15. 2-hydroxymethylbenzoic Acid, .gamma.-lactone

16. Chembl2391738

17. 1,3-dihydro-2-benzofuran-1-one

18. 8vv922u86j

19. Nsc-1469

20. Phthalide, 98%

21. 591234-45-6

22. Ccris 3598

23. Nsc 1469

24. Einecs 201-744-0

25. Brn 0114632

26. Unii-8vv922u86j

27. Ai3-05785

28. 1(3h)-isobenzofuranone-1-11c

29. Isobenzofuran-1-one

30. (3h)-isobenzofuranone

31. 1h-isobenzofuran-3-one

32. Phthalide [fhfi]

33. Ec 201-744-0

34. Isobenzofuran-1 (3h)-one

35. Dsstox_cid_31167

36. Dsstox_gsid_52594

37. Schembl22284

38. 2-benzofuran-1(3 H)-one

39. 5-17-10-00007 (beilstein Handbook Reference)

40. Phthalide, Analytical Standard

41. 2-benzofuran-1(3h)-one #

42. F1172-0018

43. Chlortalidone Impurity 7

44. Dtxsid0052594

45. Fema No. 4195

46. 3-oxo-1,3-dihydro-isobenzofuran

47. Amy3401

48. Nsc1469

49. Hms1625a13

50. Zinc154698

51. Tox21_303762

52. Bdbm50491969

53. Stk802334

54. Akos000121167

55. Cs-w016536

56. Hy-w015820

57. Cas-87-41-2

58. Ncgc00357058-01

59. Sy001701

60. Db-072577

61. Ft-0651582

62. Ft-0756698

63. P0401

64. A26520

65. Ae-641/30105043

66. Q7188203

67. W-104026

68. 2-hydroxymethylbenzoic Acid, Laquo Gammaraquo -lactone

69. 1,3-dihydrobenzo[c]furan-2-one;2-benzofuran-1(3h)-one;2-hydroxymethylbenzoic Acid, Gamma-lactone;phthalolactone

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 134.13 g/mol
Molecular Formula C8H6O2
XLogP30.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass134.036779430 g/mol
Monoisotopic Mass134.036779430 g/mol
Topological Polar Surface Area26.3 Ų
Heavy Atom Count10
Formal Charge0
Complexity153
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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