CAS 25252-00-0

1 2D Structure

CAS 25252-00-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-bromo-5-iodobenzoic acid

2.1.2 InChI

InChI=1S/C7H4BrIO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11)

2.1.3 InChI Key

QPKKBDSNZFSSOD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1I)C(=O)O)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 25252-00-0

2. 2-bromo-5-iodo-benzoic Acid

3. Benzoic Acid, 2-bromo-5-iodo-

4. Mfcd00079716

5. 2-bromo-5-iodobenzoicacid

6. Schembl203554

7. Dtxsid50370806

8. 2-bromo-5-iodobenzoic Acid, 97%

9. Act07736

10. Bcp27785

11. Cs-d1730

12. Zinc2149845

13. Stk031351

14. Td1018

15. Akos000109283

16. Am83026

17. Ps-7027

18. Ncgc00332646-01

19. Ac-28675

20. Sy013658

21. Db-023852

22. A5113

23. Bb 0245937

24. Ft-0611488

25. Ab01325744-02

26. 252b000

27. J-015893

28. (e)-5-methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanoneo-(2-aminoethyl)oxime

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₇H₄BrIO₂
Molecular Weight	326.91 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	325.84394 g/mol
Monoisotopic Mass	325.84394 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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