CAS 22115-41-9

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Chemistry

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Also known as: 2-cyanobenzyl bromide, 22115-41-9, Alpha-bromo-o-tolunitrile, O-cyanobenzyl bromide, 2-cyanobenzylbromide, 2-bromomethyl-benzonitrile

Molecular Formula

C₈H₆BrN

Molecular Weight

196.04 g/mol

InChI Key

QGXNHCXKWFNKCG-UHFFFAOYSA-N

1 2D Structure

CAS 22115-41-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(bromomethyl)benzonitrile

2.1.2 InChI

InChI=1S/C8H6BrN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2

2.1.3 InChI Key

QGXNHCXKWFNKCG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C(=C1)CBr)C#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2-cyanobenzyl Bromide

2. 22115-41-9

3. Alpha-bromo-o-tolunitrile

4. O-cyanobenzyl Bromide

5. 2-cyanobenzylbromide

6. 2-bromomethyl-benzonitrile

7. A-bromo-o-tolunitrile

8. Benzonitrile, 2-(bromomethyl)-

9. 2-bromomethylbenzonitrile

10. Alpha Bromo-o-tolunitrile

11. 2(bromomethyl)benzonitrile

12. Mfcd00001794

13. (2-cyanophenyl)methyl Bromide

14. 2-cyanobenzylbromid

15. Alpha Bromotolunitrile

16. Alpha-bromotolunitrile

17. 2-cyano-benzylbromide

18. 2-cyano Benzyl Bromide

19. 2-cyano-benzyl Bromide

20. Alpha-bromo-o-tolunitril

21. 2-bromomethylcyanobenzene

22. 2-bromomethyl Benzonitrile

23. Schembl899

24. Alpha-bromo 2-cyanotoluene

25. .alpha.-bromo-o-tolunitrile

26. .alpha.-bromo-o-toluonitrile

27. 2-(bromomethyl) Benzonitrile

28. 1-bromomethyl-2-cyano-benzene

29. Ambz0155

30. O-tolunitrile, .alpha.-bromo-

31. Alpha-brom-o-tolunitrile

32. 1-(bromomethyl)-2-cyano-benzene

33. Dtxsid40176632

34. Act07629

35. Bcp08886

36. Str03681

37. Zinc2140876

38. Stk009853

39. 2-(bromomethyl)benzonitrile, >=97%

40. Akos000267981

41. Ac-7183

42. Cs-w018538

43. Sb35518

44. 182897-42-3

45. Db-019491

46. Am20090713

47. Ft-0622121

48. A25106

49. 115c419

50. J-014514

51. J-519570

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₈H₆BrN
Molecular Weight	196.04 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	194.96836 g/mol
Monoisotopic Mass	194.96836 g/mol
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	147
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