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Overview of CAS 43229-01-2

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4CH-014751
PharmaCompass
4CH-014751
Also known as: 43229-01-2, 1-(4-(benzyloxy)-3-nitrophenyl)-2-bromoethanone, 2-bromo-4'-benzyloxy-3'-nitroacetophenone, 2-bromo-1-[3-nitro-4-(phenylmethoxy)phenyl]-ethanone, 1-(4-benzyloxy-3-nitro-phenyl)-2-bromo-ethanone, 4-benzyloxy-3-nitro-alpha-bromoacetophenone
Molecular Formula
C15H12BrNO4
Molecular Weight
350.168  g/mol
InChI Key
PBAAKBQGBSUCTG-UHFFFAOYSA-N

1 2D Structure

4CH-014751

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone
2.1.2 InChI
InChI=1S/C15H12BrNO4/c16-9-14(18)12-6-7-15(13(8-12)17(19)20)21-10-11-4-2-1-3-5-11/h1-8H,9-10H2
2.1.3 InChI Key
PBAAKBQGBSUCTG-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC=C(C=C1)COC2=C(C=C(C=C2)C(=O)CBr)[N+](=O)[O-]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 43229-01-2

2. 1-(4-(benzyloxy)-3-nitrophenyl)-2-bromoethanone

3. 2-bromo-4'-benzyloxy-3'-nitroacetophenone

4. 2-bromo-1-[3-nitro-4-(phenylmethoxy)phenyl]-ethanone

5. 1-(4-benzyloxy-3-nitro-phenyl)-2-bromo-ethanone

6. 4-benzyloxy-3-nitro-alpha-bromoacetophenone

7. 1-(4-benzyloxy-3-nitrophenyl)-2-bromoethanone

8. 4'-(benzyloxy)-2-bromo-3'-nitroacetophenone

9. Ak-81461

10. 2-bromo-1-[3-nitro-4-(phenylmethoxy)phenyl]ethan-1-one

11. C15h12brno4

12. 1-[4-(benzyloxy)-3-nitrophenyl]-2-bromoethanone

13. Pubchem7422

14. Schembl273831

15. Ctk1d5758

16. Ks-00000mjf

17. Dtxsid90454831

18. Molport-003-984-488

19. Pbaakbqgbsuctg-uhfffaoysa-n

20. Act00898

21. Anw-46726

22. Cb-699

23. Mfcd06797599

24. Sbb070976

25. Zinc22011955

26. Akos000282823

27. Ab29701

28. Acn-001457

29. As05094

30. Cs-w020202

31. Hch0011227

32. Ac-22049

33. Aj-80501

34. Bc003244

35. Bc224550

36. Cc-09468

37. Ds-16230

38. En002656

39. Kb-89725

40. Or008401

41. Or090779

42. Q799

43. Sc-04474

44. 4'-benzyloxy-2-bromo-3'-nitroacetophenone

45. Ab0017811

46. Ax8006485

47. Db-051059

48. St2414994

49. Tc-135471

50. 4ch-014751

51. Ft-0639841

52. 4'-benzyloxy-3'-nitro-alpha-bromoacetophenone

53. 229b012

54. A826228

55. C-20611

56. I01-1624

57. 1-[4-(benzyloxy)-3-nitrophenyl]-2-bromoethan-1-one

58. 2-bromanyl-1-(3-nitro-4-phenylmethoxy-phenyl)ethanone

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 350.168 g/mol
Molecular Formula C15H12BrNO4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass348.995 g/mol
Monoisotopic Mass348.995 g/mol
Topological Polar Surface Area72.1 A^2
Heavy Atom Count21
Formal Charge0
Complexity365
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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