CAS 188815-32-9

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-bromo-5-iodobenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

MKJBJYCBKXPQSY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=C(C=C1Br)I)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 188815-32-9

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

3. Mfcd00191851

4. 3-bromo-5-iodo-benzoic Acid

5. 3-bromo-5-iodobenzoicacid

6. 3-bromo-5-iodobenzoic Aicd

7. 3-bromo-5-iodo Benzoic Acid

8. 5-iodo-3-bromo-benzoic Acid

9. Schembl200827

10. Dtxsid90409240

11. Zinc156377

12. 3-bromo-5-iodobenzoic Acid, 97%

13. Act00921

14. Amy30945

15. Akos005256962

16. Ab04625

17. Ac-3914

18. Cs-w011977

19. Ps-7026

20. Sy008050

21. Db-008836

22. A4174

23. Ft-0615179

24. J-512024

25. Z2065464170

2.3 Create Date

2005-09-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₄BrIO₂
Molecular Weight	326.91 g/mol
XLogP3	2.8
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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