CAS 21739-92-4

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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

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 Formula	C₇H₄BrClO₂
Molecular Weight	235.46 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	233.90832 g/mol
Monoisotopic Mass	233.90832 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	163
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