CAS 59748-90-2

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Also known as: 59748-90-2, Benzoic acid, 4-bromo-2-chloro-, 4-bromo-2-chlorobenzoicacid, 59748-92-4, Mfcd00040903, 2-chloro-4-bromobenzoic acid

Molecular Formula

C₇H₄BrClO₂

Molecular Weight

235.46 g/mol

InChI Key

JAVZWSOFJKYSDY-UHFFFAOYSA-N

1 2D Structure

CAS 59748-90-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-bromo-2-chlorobenzoic acid

2.1.2 InChI

InChI=1S/C7H4BrClO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)

2.1.3 InChI Key

JAVZWSOFJKYSDY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1Br)Cl)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 59748-90-2

2. Benzoic Acid, 4-bromo-2-chloro-

3. 4-bromo-2-chlorobenzoicacid

4. 59748-92-4

5. Mfcd00040903

6. 2-chloro-4-bromobenzoic Acid

7. 4-bromo-2-chloro-benzoic Acid

8. Einecs 261-911-9

9. Schembl256718

10. 4-bromo-2-chloro Benzoic Acid

11. Javzwsofjkysdy-uhfffaoysa-

12. Dtxsid20208460

13. Act00648

14. Str06071

15. Zinc2390027

16. 4-bromo-2-chlorobenzoic Acid, 97%

17. Akos005258412

18. Ac-3904

19. Cs-w002193

20. Ps-7658

21. Sy013482

22. Db-024156

23. A8383

24. Am20061170

25. Ft-0602502

26. Ft-0656626

27. En300-44255

28. 748b902

29. A832455

30. A929609

31. W-105302

32. Z1245633946

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

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