CAS 586-76-5

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4 End Use APIs
6 Related Intermediates

Chemistry

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Also known as: 586-76-5, P-bromobenzoic acid, Benzoic acid, 4-bromo-, P-carboxybromobenzene, P-bromobenzenecarboxylic acid, Benzoic acid, p-bromo-

Molecular Formula

C₇H₅BrO₂

Molecular Weight

201.02 g/mol

InChI Key

TUXYZHVUPGXXQG-UHFFFAOYSA-N

FDA UNII

6992P6102O

1 2D Structure

CAS 586-76-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-bromobenzoic acid

2.1.2 InChI

InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

2.1.3 InChI Key

TUXYZHVUPGXXQG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C(=O)O)Br

2.2 Other Identifiers

2.2.1 UNII

6992P6102O

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 586-76-5

2. P-bromobenzoic Acid

3. Benzoic Acid, 4-bromo-

4. P-carboxybromobenzene

5. P-bromobenzenecarboxylic Acid

6. Benzoic Acid, P-bromo-

7. 4-bromo-benzoic Acid

8. 4-bromobenzoicacid

9. Mfcd00002529

10. 4-brom-benzoesaeure

11. 4-carboxybromobenzene

12. 4-bromobenzenecarboxylic Acid

13. Chebi:60698

14. Nsc-17582

15. 6992p6102o

16. Para Bromo Benzoic Acid

17. Nsc-143357

18. Nsc-176126

19. Einecs 209-581-7

20. Nsc 17582

21. Brn 1906923

22. Ai3-08859

23. Unii-6992p6102o

24. Z82

25. 4-brombenzoic Acid

26. 4bromo-benzoic Acid

27. 4-brom-benzoic Acid

28. 4- Bromobenzoic Acid

29. 4-bromo Benzoic Acid

30. 4-bromobenzoic Acid (1)

31. 4-bromophenylcarboxylic Acid

32. 4-bromobenzoic Acid, 98%

33. Schembl71380

34. 4-09-00-01017 (beilstein Handbook Reference)

35. Bromobenzoic Acid, P-

36. Chembl22051

37. Dtxsid7060413

38. 4-bromobenzoic Acid [mi]

39. Bdbm239163

40. Nsc17582

41. Str02440

42. Mfcd06658868

43. Stk301567

44. Akos000118916

45. Cs-w020100

46. Ps-5301

47. Ncgc00340397-01

48. Bp-31040

49. Sy001067

50. Sy345159

51. Am20050209

52. B0553

53. Ft-0649860

54. En300-18038

55. B-5782

56. Ab00376738-03

57. Ae-641/00396064

58. 4-bromobenzoic Acid, Vetec(tm) Reagent Grade, 98%

59. W-105369

60. Q18472729

61. Z57127530

62. F2191-0080

63. Inchi=1/c7h5bro2/c8-6-3-1-5(2-4-6)7(9)10/h1-4h,(h,9,10

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₅BrO₂
Molecular Weight	201.02 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	37.3
Heavy Atom Count	10
Formal Charge	0
Complexity	128
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