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Also known as: 619-42-1, Benzoic acid, 4-bromo-, methyl ester, Methyl p-bromobenzoate, 4-bromobenzoic acid methyl ester, P-bromobenzoic acid, methyl ester, Benzoic acid, p-bromo-, methyl ester
Molecular Formula
C8H7BrO2
Molecular Weight
215.04  g/mol
InChI Key
CZNGTXVOZOWWKM-UHFFFAOYSA-N
FDA UNII
UB1YSJ5XAR

CAS 619-42-1
1 2D Structure

CAS 619-42-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl 4-bromobenzoate
2.1.2 InChI
InChI=1S/C8H7BrO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
2.1.3 InChI Key
CZNGTXVOZOWWKM-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC(=O)C1=CC=C(C=C1)Br
2.2 Other Identifiers
2.2.1 UNII
UB1YSJ5XAR
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 619-42-1

2. Benzoic Acid, 4-bromo-, Methyl Ester

3. Methyl P-bromobenzoate

4. 4-bromobenzoic Acid Methyl Ester

5. P-bromobenzoic Acid, Methyl Ester

6. Benzoic Acid, P-bromo-, Methyl Ester

7. Ub1ysj5xar

8. P-bromobenzoic Acid Methyl Ester

9. 4-bromo-benzoic Acid Methyl Ester

10. Nsc-9392

11. Mfcd00013531

12. Unii-ub1ysj5xar

13. Nsc 9392

14. Einecs 210-596-6

15. Methyl-4-bromobenzoate

16. Methyl P-bromo Benzoate

17. Methyl 4-bromo-benzoate

18. Maybridge3_003726

19. Methyl-4- Bromobenzoate,

20. Schembl7623

21. Methyl 4-bromobenzoate, 99%

22. 4-bromobenzoicacid Methyl Ester

23. F3095-4305

24. Dtxsid7060702

25. Zinc55169

26. Nsc9392

27. 4-bromo Benzoic Acid Methyl Ester

28. 4-bromobenzoic Acid, Methyl Ester

29. Hms1441j08

30. Act01175

31. 4-methoxycarbonylphenyl Bromide

32. Akos002264647

33. Ccg-252688

34. Cs-w004846

35. Gs-3045

36. 4-methoxycarbonyl-1-bromobenzene

37. Idi1_015113

38. Ac-19470

39. Sy001702

40. 1-bromo-4-(methoxycarbonyl)benzene

41. 4-bromo-phenyl Carboxylic Acid Methyl Ester

42. Am20060697

43. B0556

44. Ft-0617866

45. 4-bromobenzoic Acid Methyl Ester [mi]

46. 19m421

47. A833495

48. Ae-848/01025045

49. W-105074

50. Q27290993

51. Z19682625

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 215.04 g/mol
Molecular Formula C8H7BrO2
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass213.96294 g/mol
Monoisotopic Mass213.96294 g/mol
Topological Polar Surface Area26.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity139
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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