CAS 619-42-1

Chemistry, 1 End Use API, 15 Related Intermediates

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1 Intermediates

1 Intermediates

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

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 Formula	C₈H₇BrO₂
Molecular Weight	215.04 g/mol
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	213.96294 g/mol
Monoisotopic Mass	213.96294 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	139
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