CAS 24398-88-7

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Also known as: 24398-88-7, 3-bromobenzoic acid ethyl ester, Ethyl-3-bromobenzoate, Benzoic acid, 3-bromo-, ethyl ester, Benzoic acid, m-bromo-, ethyl ester, Mfcd00013529

Molecular Formula

C₉H₉BrO₂

Molecular Weight

229.07 g/mol

InChI Key

QAUASTLEZAPQTB-UHFFFAOYSA-N

1 2D Structure

CAS 24398-88-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 3-bromobenzoate

2.1.2 InChI

InChI=1S/C9H9BrO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3

2.1.3 InChI Key

QAUASTLEZAPQTB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=CC(=CC=C1)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 24398-88-7

2. 3-bromobenzoic Acid Ethyl Ester

3. Ethyl-3-bromobenzoate

4. Benzoic Acid, 3-bromo-, Ethyl Ester

5. Benzoic Acid, M-bromo-, Ethyl Ester

6. Mfcd00013529

7. M-bromobenzoic Acid, Ethyl Ester

8. Einecs 246-223-9

9. Ethyl 3-bromobenzoate, 98%

10. Schembl245137

11. 3-(ethoxycarbonyl)phenyl Bromide

12. Qauastlezapqtb-uhfffaoysa-

13. 3-bromo-benzoic Acid Ethyl Ester

14. 3-bromobenzoic Acid, Ethyl Ester

15. Dtxsid40179143

16. Zinc389583

17. Act08394

18. Amy18049

19. Str07102

20. Ab7142

21. Akos000266440

22. Cs-w012982

23. Sy009069

24. Db-002717

25. A5029

26. Ft-0615204

27. Ft-0625756

28. Ft-0626020

29. W-107320

30. Q63398868

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₉H₉BrO₂
Molecular Weight	229.07 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
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	159
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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