CAS 64169-34-2

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Chemistry

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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

CAS 64169-34-2

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 Formula	C₈H₅BrO₂
Molecular Weight	213.03 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	211.94729 g/mol
Monoisotopic Mass	211.94729 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	181
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