CAS 99548-55-7

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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Also known as: 99548-55-7, 4-bromo-2-methyl-benzoic acid methyl ester, Methyl-4-bromo-2-methylbenzoate, Benzoic acid, 4-bromo-2-methyl-, methyl ester, 4-bromo-2-methylbenzoic acid methyl ester, Mfcd09954957

Molecular Formula

C₉H₉BrO₂

Molecular Weight

229.07 g/mol

InChI Key

CYEXEOXALMJXDI-UHFFFAOYSA-N

1 2D Structure

CAS 99548-55-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-bromo-2-methylbenzoate

2.1.2 InChI

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

2.1.3 InChI Key

CYEXEOXALMJXDI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 99548-55-7

2. 4-bromo-2-methyl-benzoic Acid Methyl Ester

3. Methyl-4-bromo-2-methylbenzoate

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

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

6. Mfcd09954957

7. Benzoic Acid,4-bromo-2-methyl-,methyl Ester

8. Methyl 4-bromo-2-methyl-benzoate

9. Methyl 4-bromo-methylbenzoate

10. Schembl187447

11. Methyl4-bromo-2-methyl-benzoate

12. Dtxsid10621806

13. 3-(3-nitroguanidino)propyl Acetate

14. Act00613

15. Albb-027290

16. Zinc26894744

17. Akos007930562

18. Ab55602

19. Cs-w003703

20. Gs-4229

21. 4-bromo-2-methyl-benzoicacidmethylester

22. Methyl 4-bromobenzoic Acid Methyl Ester

23. Am804636

24. Sy008012

25. 2-methyl-4-bromobenzoic Acid Methyl Ester

26. 4-bromo-2-methylbenzoic Acid, Methyl Ester

27. Ft-0647529

28. En300-60092

29. J-522318

30. Z796328472

2.3 Create Date

2007-12-05

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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