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CAS-106-40-1

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Chemistry

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Also known as: 106-40-1, P-bromoaniline, 4-bromobenzenamine, Benzenamine, 4-bromo-, P-bromophenylamine, Aniline, p-bromo-

Molecular Formula

C₆H₆BrN

Molecular Weight

172.02 g/mol

InChI Key

WDFQBORIUYODSI-UHFFFAOYSA-N

FDA UNII

0RR61TC330

1 2D Structure

CAS 106-40-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-bromoaniline

2.1.2 InChI

InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2

2.1.3 InChI Key

WDFQBORIUYODSI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1N)Br

2.2 Other Identifiers

2.2.1 UNII

0RR61TC330

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-bromoaniline Conjugate Acid

2. 4-bromoaniline Hydrochloride

3. 4-bromoaniline Monophosphate Salt

4. P-bromoaniline

2.3.2 Depositor-Supplied Synonyms

1. 106-40-1

2. P-bromoaniline

3. 4-bromobenzenamine

4. Benzenamine, 4-bromo-

5. P-bromophenylamine

6. Aniline, P-bromo-

7. 4-bromo-aniline

8. 4-bromobenzeneamine

9. P-bromo Aniline

10. 4-bromanilinu

11. 4-bromophenylamine

12. 4-bromo-phenylamine

13. Mfcd00007822

14. 0rr61tc330

15. Nsc-7085

16. Dsstox_cid_1867

17. Dsstox_rid_76373

18. Dsstox_gsid_21867

19. 4-bromanilinu [czech]

20. 4-bromobenzenamide

21. Para Bromo Aniline

22. Bromoaniline(4-)

23. Cas-106-40-1

24. Ccris 4591

25. Hsdb 2194

26. Nsc 7085

27. Einecs 203-393-9

28. Brn 0742031

29. Parabromoaniline

30. Unii-0rr61tc330

31. 4-brornoaniline

32. P-bromo-aniline

33. 4 Bromoaniline

34. Ai3-17277

35. 4-bromo Aniline

36. Aniline, P-bromo

37. Para- Bromoaniline

38. 4-aminobromobenzene

39. 4-bromo-phenyl-amine

40. (4-bromophenyl)-amine

41. Aniline,4-bromo

42. 4-bromoaniline, 97%

43. Bromoaniline, P-

44. P-bromoaniline-[13c6]

45. P-bromoaniline [mi]

46. Schembl45481

47. 4-12-00-01497 (beilstein Handbook Reference)

48. Mls002454431

49. Bidd:gt0258

50. Chembl57376

51. 4-bromoaniline [hsdb]

52. Dtxsid7021867

53. Zinc13614

54. Nsc7085

55. Hms3050b09

56. Str00728

57. Tox21_202459

58. Tox21_302910

59. Stk286019

60. 4-bromoaniline, >=99.0% (gc)

61. 4-bromoaniline, For Synthesis, 98%

62. Akos000119091

63. Am10670

64. Ps-3352

65. Ncgc00091730-01

66. Ncgc00091730-02

67. Ncgc00256346-01

68. Ncgc00260008-01

69. Ac-13468

70. Smr001252237

71. Db-023686

72. Bb 0294809

73. Ft-0617852

74. D95300

75. Ac-907/25014110

76. Q412773

77. J-001585

78. J-514801

79. F2190-0431

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₆H₆BrN
Molecular Weight	172.02 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	170.96836 g/mol
Monoisotopic Mass	170.96836 g/mol
Topological Polar Surface Area	26 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	66.9
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

4 Pharmacology and Biochemistry

4.1 Metabolism/Metabolites

p-Bromoaniline metabolized to p-aminophenol in rabbits. From table/

Goodwin, B.L. Handbook of Intermediary Metabolism of Aromatic Compounds. New York: Wiley, 1976., p. B-22

p-Bromoaniline metabolized to p-bromoacetanilide in micro-organisms. From table/

Goodwin, B.L. Handbook of Intermediary Metabolism of Aromatic Compounds. New York: Wiley, 1976., p. B-22

p-Bromoaniline metabolized to p-bromoaniline-n-glucoside in beans. From table/

Goodwin, B.L. Handbook of Intermediary Metabolism of Aromatic Compounds. New York: Wiley, 1976., p. B-22

The metabolic fate of 4-bromoaniline (4-BrA) was investigated following intraperitoneal administration to the rat at 50 mg kg(-1), using high-performance liquid chromatography/time-of-flight tandem mass spectrometry (HPLC/TOF-MS/MS). Up to five metabolites were detected in urine that correspond to isomeric pentose conjugates (possibly ribosides) of a hydroxysulfate of 4-BrA. This identification is supported by further studies where the water used in the reversed-phase solvent system was replaced with deuterated water in order to confirm that the number of exchangeable protons present in the metabolites was consistent with the proposed structures.

PMID:12478557 Major H et al; Rapid Commun Mass Spectrom 17 (1): 76-80 (2003)

The urinary excretion of 4-bromoaniline and its (carbonyl-(13)C)-labelled N-acetanilide, together with their corresponding metabolites, have been investigated in the rat following i.p. administration at 50 mg kg(-1). Metabolite profiling was performed by reversed-phase HPLC with UV detection, whilst identification was performed using a combination of enzymic hydrolysis and directly coupled HPLC-NMR-MS analysis. The urinary metabolite profile was quantitatively and qualitatively similar for both compounds with little of either excreted unchanged. The major metabolite present in urine was 2-amino-5-bromophenylsulphate, but, in addition, a number of metabolites with modification of the N-acetyl moiety were identified (from both the ((13)C)-acetanilide or produced following acetylation of the free bromoaniline). For 4-bromoacetanilide, N-deacetylation was a major route of metabolism, but despite the detection of the acetanilide following the administration of the free aniline, there was no evidence of reacetylation (futile deacetylation). Metabolites resulting from the oxidation of the acetyl group included a novel glucuronide of an N-glycolanilide, an unusual N-oxanilic acid and a novel N-acetyl cysteine conjugate.

PMID:12028665 Scarfe GB et al; Xenobiotica 32 (4): 325-37 (2002)

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