CAS-100-11-8

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Chemistry

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Also known as: 100-11-8, 1-(bromomethyl)-4-nitrobenzene, P-nitrobenzyl bromide, 4-nitrobenzylbromide, Alpha-bromo-4-nitrotoluene, Benzene, 1-(bromomethyl)-4-nitro-

Molecular Formula

C₇H₆BrNO₂

Molecular Weight

216.03 g/mol

InChI Key

VOLRSQPSJGXRNJ-UHFFFAOYSA-N

FDA UNII

QCHRSPCHUE

1 2D Structure

CAS 100-11-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(bromomethyl)-4-nitrobenzene

2.1.2 InChI

InChI=1S/C7H6BrNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2

2.1.3 InChI Key

VOLRSQPSJGXRNJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1CBr)[N+](=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

QCHRSPCHUE

2.3 Synonyms

2.3.1 MeSH Synonyms

1. P-nitrobenzyl Bromide

2.3.2 Depositor-Supplied Synonyms

1. 100-11-8

2. 1-(bromomethyl)-4-nitrobenzene

3. P-nitrobenzyl Bromide

4. 4-nitrobenzylbromide

5. Alpha-bromo-4-nitrotoluene

6. Benzene, 1-(bromomethyl)-4-nitro-

7. Nitrobenzyl Bromide

8. P-(bromomethyl)nitrobenzene

9. 4-(bromomethyl)nitrobenzene

10. Alpha-bromo-p-nitrotoluene

11. Alpha-bromoparanitrotoluene

12. 4-nitro Benzyl Bromide

13. Toluene, .alpha.-bromo-p-nitro-

14. Nsc 4609

15. .alpha.-bromo-p-nitrotoluene

16. Para-nitrobenzylbromide

17. .alpha.-bromo-4-nitrotoluene

18. 1-bromomethyl-4-nitro-benzene

19. Qchrspchue

20. 4-nitrophenylmethyl Bromide

21. .alpha.-bromoparanitrotoluene

22. Chebi:62822

23. 1-(bromomethyl)-4-nitro-benzene

24. Toluene, .alpha.-bromo-4-nitro-

25. Nsc-4609

26. A-bromo-p-nitrotoluene

27. Ccris 7961

28. Toluene, Alpha-bromo-4-nitro-

29. Einecs 202-820-6

30. Mfcd00007373

31. Nitrobenzyl-4 Bromide

32. Toluene, Alpha-bromo-p-nitro-

33. Ai3-08875

34. P-nitrobenzylbromid

35. P-nitrobenzylbromide

36. 4-nitrobenzylbrornide

37. 4-nitrobenyl Bromide

38. 4-nitro Benzylbromide

39. Unii-qchrspchue

40. P-nitro Benzyl Bromide

41. P-nitro-a-bromotoluene

42. 4-nitro-benzyl Bromide

43. P-bromomethylnitrobenzene

44. Para Nitro Benzyl Bromide

45. Schembl439

46. 1-bromomethyl4-nitrobenzene

47. Dsstox_cid_29351

48. Dsstox_rid_83467

49. Dsstox_gsid_49392

50. 1-bromomethyl-4-nitrobenzene

51. 4-nitrobenzyl Bromide, 99%

52. Ambz0160

53. Chembl174047

54. Dtxsid7049392

55. Schembl13981949

56. Nsc4609

57. Zinc164454

58. 1-(bromomethyl)-4-nitrobenzene #

59. Act00372

60. Str01237

61. Tox21_202713

62. Cx1172

63. P-nitro-.alpha.-bromotoluene

64. Stk397280

65. Akos000269732

66. Ncgc00260261-01

67. Ac-10995

68. Bp-23489

69. Cas-100-11-8

70. Db-016183

71. Am20020060

72. Ft-0619217

73. Ft-0619218

74. N0181

75. A19507

76. 4-nitrobenzyl Bromide, Purum, >=97.0% (hplc)

77. Ap-065/41884110

78. W-108975

79. Q26840744

80. F2190-0258

2.4 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	138
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