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Also known as: 21739-92-4, 2-chloro-5-bromobenzoic acid, Benzoic acid, 5-bromo-2-chloro-, 5-bromo-2-chloro benzoic acid, Mfcd00002415, 5-bromo-2-chlorobenzoicacid
Molecular Formula
C7H4BrClO2
Molecular Weight
235.46  g/mol
InChI Key
FGERXQWKKIVFQG-UHFFFAOYSA-N

CAS 21739-92-4
1 2D Structure

CAS 21739-92-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
5-bromo-2-chlorobenzoic acid
2.1.2 InChI
InChI=1S/C7H4BrClO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
2.1.3 InChI Key
FGERXQWKKIVFQG-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=C(C=C1Br)C(=O)O)Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 21739-92-4

2. 2-chloro-5-bromobenzoic Acid

3. Benzoic Acid, 5-bromo-2-chloro-

4. 5-bromo-2-chloro Benzoic Acid

5. Mfcd00002415

6. 5-bromo-2-chlorobenzoicacid

7. 5-bromo-2-chloro-benzoic Acid

8. 5-bromo-2-chorobenzoic Acid

9. Schembl18214

10. Dtxsid40176132

11. Zinc388444

12. Act00218

13. Bcp07097

14. Einecs 244-558-5

15. 5-bromo-2-chlorobenzoic Acid, 98%

16. Akos000119557

17. Ac-3906

18. Am62242

19. Cs-w012888

20. Ps-7656

21. Ncgc00338868-01

22. Sy001457

23. Db-023823

24. A4667

25. Ft-0620078

26. Ab01331421-02

27. W-107525

28. F2191-0036

29. Z256708332

2.3 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 235.46 g/mol
Molecular Formula C7H4BrClO2
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass233.90832 g/mol
Monoisotopic Mass233.90832 g/mol
Topological Polar Surface Area37.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity163
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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