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2D Structure
Also known as: 3958-57-4, 1-(bromomethyl)-3-nitrobenzene, M-nitrobenzyl bromide, Benzene, 1-(bromomethyl)-3-nitro-, 3-nitrobenzylbromide, Alpha-bromo-3-nitrotoluene
Molecular Formula
C7H6BrNO2
Molecular Weight
216.03  g/mol
InChI Key
LNWXALCHPJANMJ-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-(bromomethyl)-3-nitrobenzene
2.1.2 InChI
InChI=1S/C7H6BrNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2
2.1.3 InChI Key
LNWXALCHPJANMJ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CBr
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 3958-57-4

2. 1-(bromomethyl)-3-nitrobenzene

3. M-nitrobenzyl Bromide

4. Benzene, 1-(bromomethyl)-3-nitro-

5. 3-nitrobenzylbromide

6. Alpha-bromo-3-nitrotoluene

7. M-(bromomethyl)nitrobenzene

8. Alpha-bromo-m-nitrotoluene

9. 1-bromomethyl-3-nitrobenzene

10. M-nitro-alpha-bromotoluene

11. 3-nitro Benzyl Bromide

12. .alpha.-bromo-m-nitrotoluene

13. M-nitro-.alpha.-bromotoluene

14. Toluene, .alpha.-bromo-m-nitro-

15. Toluene, Alpha-bromo-m-nitro-

16. Ccris 7970

17. Einecs 223-557-3

18. Mfcd00007271

19. Nsc 66499

20. M-nitrobenzylbromide

21. 3-nitro-benzylbromid

22. 3-nitro-benzylbromide

23. A-bromo-m-nitrotoluene

24. 3-nitro-benzyl Bromide

25. Meta-nitrobenzyl Bromide

26. 3-bromomethylnitrobenzene

27. 3-bromomethyl Nitrobenzene

28. 3-nitrophenylmethyl Bromide

29. 3-nitrobenzyl Bromide, 98%

30. Schembl189560

31. 1-bromomethyl-3-nitro-benzene

32. Ambz0159

33. Dtxsid4063246

34. 1-(bromomethyl)-3-nitro-benzene

35. 1-(bromomethyl)-3-nitrobenzene #

36. Act00904

37. Nsc66499

38. Zinc1693930

39. Nsc-66499

40. Akos000121934

41. Akos025395650

42. Cs-w007452

43. Ac-25717

44. As-15868

45. Db-016168

46. Am20040372

47. Bb 0218082

48. Ft-0635075

49. N0625

50. En300-31322

51. A22366

52. 958n574

53. W-106419

54. 1-(bromomethyl)-3-nitrobenzene;m-(bromomethyl)nitrobenzene

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 216.03 g/mol
Molecular Formula C7H6BrNO2
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass214.95819 g/mol
Monoisotopic Mass214.95819 g/mol
Topological Polar Surface Area45.8 Ų
Heavy Atom Count11
Formal Charge0
Complexity146
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1