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Overview of CAS 5118-13-8

Client Email Product
4CH-015834
PharmaCompass
4CH-015834
Also known as: 5118-13-8, 4-bromo-1-benzothiophene, 4-bromo-benzo[b]thiophene, 4-bromobenzothiophene, Benzo[b]thiophene, 4-bromo-, Or3759
Molecular Formula
C8H5BrS
Molecular Weight
213.092  g/mol
InChI Key
QPBSEYFVZDMBFW-UHFFFAOYSA-N

1 2D Structure

4CH-015834

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-bromo-1-benzothiophene
2.1.2 InChI
InChI=1S/C8H5BrS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5H
2.1.3 InChI Key
QPBSEYFVZDMBFW-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC2=C(C=CS2)C(=C1)Br
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 5118-13-8

2. 4-bromo-1-benzothiophene

3. 4-bromo-benzo[b]thiophene

4. 4-bromobenzothiophene

5. Benzo[b]thiophene, 4-bromo-

6. Or3759

7. Ak-28145

8. 4-bromo-benzo(b)thiophene

9. Benzo[b]thiophene,4-bromo-

10. 4-bromo-1-benzo[b]thiophene

11. Schembl295451

12. Ctk4j3820

13. Dtxsid40477434

14. Ebd7506

15. Molport-000-141-298

16. Qpbseyfvzdmbfw-uhfffaoysa-n

17. Zinc8700543

18. Zx-at000409

19. Anw-59980

20. Mfcd08669544

21. Rb3307

22. Akos005256733

23. Acn-025036

24. Am90104

25. As06414

26. Cm10723

27. Cs-w019783

28. Fch1327104

29. Ls20825

30. Pb20282

31. Ps-7977

32. Aj-58405

33. Bc645851

34. Fs002082

35. Kb-36785

36. Qc-10408

37. Sc-77443

38. Ab0032554

39. Ab1004301

40. Ax8095192

41. Db-071318

42. St2418216

43. Tc-148725

44. 4ch-015834

45. Ft-0696229

46. X5894

47. C-1913

48. 4-bromo-1-benzothiophene; 4-bromobenzo[b]thiophene

49. I09-2021

2.3 Create Date
2007-02-07
3 Chemical and Physical Properties
Molecular Weight 213.092 g/mol
Molecular Formula C8H5BrS
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass211.93 g/mol
Monoisotopic Mass211.93 g/mol
Topological Polar Surface Area28.2 A^2
Heavy Atom Count10
Formal Charge0
Complexity126
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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