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2D Structure
Also known as: 64169-34-2, 5-bromoisobenzofuran-1(3h)-one, 5-bromo-1(3h)-isobenzofuranone, 5-bromo-3h-2-benzofuran-1-one, 1(3h)-isobenzofuranone, 5-bromo-, Mfcd01797360
Molecular Formula
C8H5BrO2
Molecular Weight
213.03  g/mol
InChI Key
IUSPXLCLQIZFHL-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
5-bromo-3H-2-benzofuran-1-one
2.1.2 InChI
InChI=1S/C8H5BrO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4H2
2.1.3 InChI Key
IUSPXLCLQIZFHL-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1C2=C(C=CC(=C2)Br)C(=O)O1
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 64169-34-2

2. 5-bromoisobenzofuran-1(3h)-one

3. 5-bromo-1(3h)-isobenzofuranone

4. 5-bromo-3h-2-benzofuran-1-one

5. 1(3h)-isobenzofuranone, 5-bromo-

6. Mfcd01797360

7. 5-bromo-3h-isobenzofuran-1-one

8. 5-bromo-1,3-dihydro-2-benzofuran-1-one

9. 5-bromo-2-benzofuran-1(3h)-one

10. 5-bromo-1,3-dihydro-isobenzofuran-1-one

11. 5-bromo-3h-isobenzofuranone

12. 5-bromphthalide

13. 5-bromophthalide, 97%

14. Schembl87174

15. Iuspxlclqizfhl-uhfffaoysa-

16. Dtxsid60345267

17. 5-bromo-3h-isobenzofuran-1-one;

18. Zinc347461

19. Bcp15704

20. Stl577021

21. Isobenzofuran-1(3h)-one, 5-bromo-

22. 5-bromo-2-benzofuran-1(3h)-one #

23. Akos005067747

24. Cs-w007667

25. Fs-2012

26. Sb40560

27. Ac-15824

28. Ac-29978

29. Bp-20388

30. Sy020509

31. Db-014558

32. Am20050066

33. B2770

34. Ft-0620172

35. 169b342

36. A834660

37. Ae-641/30105044

38. J-517193

39. (1-methylene-3-oxo-1,3-dihydro-2h-isoindol-2-yl)aceticacid

2.3 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 213.03 g/mol
Molecular Formula C8H5BrO2
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass211.94729 g/mol
Monoisotopic Mass211.94729 g/mol
Topological Polar Surface Area26.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity181
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1