1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-iodo-2-methylbenzoic acid

2.1.2 InChI

InChI=1S/C8H7IO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)

2.1.3 InChI Key

WUBHOZQZSHGUFI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)I)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 54811-38-0

2. 5-iodo-2-methyl Benzoic Acid

3. 2-methyl-5-iodobenzoic Acid

4. 5-iodo-2-methylbenzoicacid

5. Benzoic Acid, 5-iodo-2-methyl-

6. Mfcd01570258

7. 5-iodo-o-toluic Acid

8. 5-lodo-2-methylbenzoic Acid

9. Schembl1320693

10. 5-iodo-2-methylbenzoic Acid #

11. Dtxsid40347446

12. Benzoic Acid, 3-iodo-6-methyl-

13. Act01099

14. Bcp08718

15. Cs-d1105

16. Zinc14989452

17. Akos005146256

18. Ac-1065

19. Ds-0278

20. Sy021476

21. Db-007063

22. Am20040694

23. C2941

24. Ft-0647685

25. I0916

26. 811i380

27. J-517636

28. Z1431904351

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₈H₇IO₂
Molecular Weight	262.04 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	261.94908 g/mol
Monoisotopic Mass	261.94908 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	158
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

CAS 54811-38-0

CAS 54811-38-0

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