CAS 79669-50-4

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Also known as: 79669-50-4, Methyl 5-bromo-2-methyl-benzoate, Methyl5-bromo-2-methylbenzoate, 5-bromo-2-methylbenzoic acid methyl ester, 5-bromo-2-methyl-benzoic acid methyl ester, Benzoic acid, 5-bromo-2-methyl-, methyl ester

Molecular Formula

C₉H₉BrO₂

Molecular Weight

229.07 g/mol

InChI Key

FDCYLMYCHALQJR-UHFFFAOYSA-N

1 2D Structure

CAS 79669-50-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 5-bromo-2-methylbenzoate

2.1.2 InChI

InChI=1S/C9H9BrO2/c1-6-3-4-7(10)5-8(6)9(11)12-2/h3-5H,1-2H3

2.1.3 InChI Key

FDCYLMYCHALQJR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)Br)C(=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 79669-50-4

2. Methyl 5-bromo-2-methyl-benzoate

3. Methyl5-bromo-2-methylbenzoate

4. 5-bromo-2-methylbenzoic Acid Methyl Ester

5. 5-bromo-2-methyl-benzoic Acid Methyl Ester

6. Benzoic Acid, 5-bromo-2-methyl-, Methyl Ester

7. Mfcd09839555

8. Nsc243705

9. Methyl 4-bromo-toluate

10. Schembl155514

11. Methyl 3-bromo-6-methylbenzoate

12. Dtxsid20311504

13. Act00274

14. Bcp04196

15. Zinc1764702

16. 5-bromo-o-toluic Acid Methyl Ester

17. Methyl 5-bromanyl-2-methyl-benzoate

18. Bbl103922

19. Stl557732

20. Akos014646447

21. Ab53585

22. Ac-7746

23. Cs-w007619

24. Nsc 243705

25. Nsc-243705

26. Sy021478

27. Ts-03250

28. 5-bromo-2-methyl Benzoic Acid Methyl Ester

29. Db-031912

30. A9924

31. Am20050409

32. Ft-0652392

33. M2542

34. 669m504

35. A839734

36. J-522453

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₉BrO₂
Molecular Weight	229.07 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	227.97859 g/mol
Monoisotopic Mass	227.97859 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	170
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

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