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2D Structure
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

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

2D Structure

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