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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 402-49-3, 4-(trifluoromethyl)benzyl bromide, 4-trifluoromethylbenzyl bromide, 4-(bromomethyl)benzotrifluoride, P-trifluoromethylbenzyl bromide, Benzene, 1-(bromomethyl)-4-(trifluoromethyl)-

Molecular Formula

C₈H₆BrF₃

Molecular Weight

239.03 g/mol

InChI Key

IKSNDOVDVVPSMA-UHFFFAOYSA-N

1 2D Structure

P-Trifluoromethylbenzyl Bromide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(bromomethyl)-4-(trifluoromethyl)benzene

2.1.2 InChI

InChI=1S/C8H6BrF3/c9-5-6-1-3-7(4-2-6)8(10,11)12/h1-4H,5H2

2.1.3 InChI Key

IKSNDOVDVVPSMA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1CBr)C(F)(F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 402-49-3

2. 4-(trifluoromethyl)benzyl Bromide

3. 4-trifluoromethylbenzyl Bromide

4. 4-(bromomethyl)benzotrifluoride

5. P-trifluoromethylbenzyl Bromide

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

7. 4-(trifluoromethyl)benzylbromide

8. 4-trifluoromethylbenzylbromide

9. Alpha'-bromo-alpha,alpha,alpha-trifluoro-p-xylene

10. 4-trifluoromethyl Benzyl Bromide

11. 4-(trifluoromethyl) Benzyl Bromide

12. 4-(trifluoromethyl)-benzyl Bromide

13. P-(trifluoromethyl)benzyl Bromide

14. Einecs 206-947-8

15. Mfcd00000403

16. Schembl4229

17. 4-trifluoromethybenzyl Bromide

18. 4-trifluoromethyl Benzylbromide

19. 4-trifluoromethyl-benzylbromide

20. 4-trifluoromethylbenzyl-bromide

21. 4-(trifloromethyl)benzylbromide

22. 4-trifluromethyl Benzyl Bromide

23. Ambz0148

24. P-trifluoromethyl-benzyl Bromide

25. 4-trifluoromethyl-benzyl Bromide

26. 4-(trifluoromethyl)-benzylbromide

27. Dtxsid30193196

28. 4-(trifluoromethyl) Benzylbromide

29. Act13349

30. Zinc2242589

31. 4-trifluoromethylphenylmethyl Bromide

32. A'-bromo-a,a,a-trifluoro-p-xylene

33. Bbl027295

34. Bromomethyl-4-trifluoromethyl-benzene

35. Stl377330

36. 1-bromomethyl-4-trifluoromethylbenzene

37. Akos001171475

38. Ac-9767

39. Am62176

40. Cs-w018337

41. Gs-3501

42. 1-bromomethyl-4-trifluoromethyl-benzene

43. 4-(trifluoromethyl)benzyl Bromide, 98%

44. [4-(trifluoromethyl)-phenyl]methyl Bromide

45. Db-024000

46. A6732

47. Ft-0616922

48. T1313

49. 1-(bromomethyl)-4-(trifluoromethyl)benzene #

50. En300-15248

51. Alpha-bromo-alpha',alpha',alpha'-trifluoro-p-xylene

52. W-106371

53. F2190-0266

54. .alpha.'-bromo-.alpha.,.alpha.,.alpha.-trifluoro-p-xylene

55. 4-(trifluoromethyl)benzyl Bromide; 1-(bromomethyl)-4-(trifluoromethyl)benzene;1-(bromomethyl)-4-(trifluoromethyl)benzene

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₈H₆BrF₃
Molecular Weight	239.03 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	237.96050 g/mol
Monoisotopic Mass	237.96050 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	136
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