CAS 82998-57-0

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Also known as: 82998-57-0, Mfcd00010392, 3-iodo-p-toluic acid, 3-iodo-4-methyl-benzoic acid, Benzoic acid, 3-iodo-4-methyl-, 3-iodo-p-toluicacid

Molecular Formula

C₈H₇IO₂

Molecular Weight

262.04 g/mol

InChI Key

LDDHMKANNXWUAK-UHFFFAOYSA-N

1 2D Structure

CAS 82998-57-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-iodo-4-methylbenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

LDDHMKANNXWUAK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 82998-57-0

2. Mfcd00010392

3. 3-iodo-p-toluic Acid

4. 3-iodo-4-methyl-benzoic Acid

5. Benzoic Acid, 3-iodo-4-methyl-

6. 3-iodo-p-toluicacid

7. An-970/40920439

8. Schembl590030

9. 3-iodo-4-methyl Benzoic Acid

10. Zinc336287

11. Act09319

12. Albb-006209

13. Bcp15174

14. 3-iodo-4-methylbenzoic Acid, 97%

15. Stk019368

16. Akos000137744

17. Ac-2734

18. Cs-w020661

19. Ps-7355

20. Ncgc00320567-01

21. Sy002748

22. Db-024258

23. Am20041223

24. Ft-0615914

25. I0707

26. En300-68156

27. A20386

28. O11020

29. Ab01315040-02

30. 998i570

31. A840481

32. Z1259273197

33. 3-iodo-4-nitrobenzoic Acid;3-iodo-p-anisic Acid;3-iodo-p-toluicacid

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

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