CAS-87-41-2

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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

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 Formula	C₈H₆O₂
Molecular Weight	134.13 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	134.036779430 g/mol
Monoisotopic Mass	134.036779430 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	153
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