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2D Structure
Also known as: 2417-72-3, Methyl 4-bromomethylbenzoate, 4-bromomethylbenzoic acid methyl ester, 4-(bromomethyl)benzoic acid methyl ester, Benzoic acid, 4-(bromomethyl)-, methyl ester, Methyl4-(bromomethyl)benzoate
Molecular Formula
C9H9BrO2
Molecular Weight
229.07  g/mol
InChI Key
NLWBJPPMPLPZIE-UHFFFAOYSA-N
FDA UNII
C9GY6V54X6

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl 4-(bromomethyl)benzoate
2.1.2 InChI
InChI=1S/C9H9BrO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6H2,1H3
2.1.3 InChI Key
NLWBJPPMPLPZIE-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC(=O)C1=CC=C(C=C1)CBr
2.2 Other Identifiers
2.2.1 UNII
C9GY6V54X6
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 2417-72-3

2. Methyl 4-bromomethylbenzoate

3. 4-bromomethylbenzoic Acid Methyl Ester

4. 4-(bromomethyl)benzoic Acid Methyl Ester

5. Benzoic Acid, 4-(bromomethyl)-, Methyl Ester

6. Methyl4-(bromomethyl)benzoate

7. Mfcd00032453

8. Methyl-4-(bromomethyl)benzoate

9. Methyl 4-bromomethyl Benzoate

10. C9gy6v54x6

11. Dtxsid4049406

12. Nsc-83959

13. Methyl P-(bromomethyl)benzoate

14. P-(methoxycarbonyl)benzyl Bromide

15. 4-(methoxycarbonyl)benzyl Bromide

16. 4-carbomethoxybenzyl Bromide

17. 4-bromomethyl Benzoic Acid Methyl Ester

18. Methyl Alpha-bromo-p-toluate

19. 4-bromomethyl-benzoic Acid Methyl Ester

20. Methyl-4-bromomethylbenzoate

21. (4-carbmethoxy)benzylbromide

22. Nciopen2_004628

23. Unii-c9gy6v54x6

24. Schembl33494

25. Methyl-4(bromomethyl)benzoate

26. (4-carbmethoxy) Benzylbromide

27. P-methoxycarbonylbenzyl Bromide

28. 4-methoxycarbonylbenzyl Bromide

29. 4-(carbomethoxy)benzyl Bromide

30. Methy 4-(bromomethyl)benzoate

31. Methyl (4-bromomethyl)benzoate

32. Methy 4-(bromomethyl) Benzoate

33. Methyl 4-(bromomethy) Benzoate

34. Methyl 4-(bromomethy)-benzoate

35. 4-methoxycarbonyl-benzyl Bromide

36. Chembl3183843

37. Dtxcid3029366

38. Methyl 4- (bromomethyl)benzoate

39. Methyl 4-(bromomethyl) Benzoate

40. Methyl 4-(bromomethyl)-benzoate

41. Methyl-4-(bromomethyl)-benzoate

42. Methyl 4-(bromo-methyl)benzoate

43. 4-methoxy Carbonyl Benzyl Bromide

44. Bcp30275

45. Nsc83959

46. Str03614

47. Tox21_202815

48. Ab7470

49. Nsc 83959

50. [4-(methoxycarbonyl)-benzyl]-bromide

51. P-bromomethylbenzoic Acid Methyl Ester

52. 4bromomethyl-benzoic Acid Methyl Ester

53. Akos000119636

54. Methyl 4-(bromomethyl)benzoate, 98%

55. Ac-4378

56. Alpha-bromo-p-toluic Acid Methyl Ester

57. Cs-w008845

58. Ncgc00260361-01

59. Ncgc00320831-01

60. 4-(bromo-methyl)benzoic Acid Methyl Ester

61. 4-(bromomethyl)benzoic Acid, Methyl Ester

62. Cas-2417-72-3

63. P-toluic Acid, Alpha-bromo-, Methyl Ester

64. 4-(bromo-methyl)-benzoic Acid Methyl Ester

65. A4993

66. Am20030428

67. B2053

68. Bb 0258786

69. Ft-0616713

70. En300-18210

71. Ab01315911-02

72. Q-102004

73. Z57358719

74. F1019-0028

75. Methyl 4-(bromomethyl)benzoate;methyl 4-bromomethylbenzoate

76. Inchi=1/c9h9bro2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5h,6h2,1h

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 229.07 g/mol
Molecular Formula C9H9BrO2
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area26.3
Heavy Atom Count12
Formal Charge0
Complexity151
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1