CAS 3958-57-4

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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

CAS 3958-57-4

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 Formula	C₇H₆BrNO₂
Molecular Weight	216.03 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	214.95819 g/mol
Monoisotopic Mass	214.95819 g/mol
Topological Polar Surface Area	45.8 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	146
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

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