CAS 2417-72-3

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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

CAS 2417-72-3

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 Formula	C₉H₉BrO₂
Molecular Weight	229.07 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	26.3
Heavy Atom Count	12
Formal Charge	0
Complexity	151
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