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Also known as: 591-50-4, Benzene, iodo-, Phenyl iodide, Benzene iodide, Iodinebenzol, Iodo-benzene
Molecular Formula
C6H5I
Molecular Weight
204.01  g/mol
InChI Key
SNHMUERNLJLMHN-UHFFFAOYSA-N
FDA UNII
9HK5L7YBBR

CAS 591-50-4
1 2D Structure

CAS 591-50-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
iodobenzene
2.1.2 InChI
InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H
2.1.3 InChI Key
SNHMUERNLJLMHN-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC=C(C=C1)I
2.2 Other Identifiers
2.2.1 UNII
9HK5L7YBBR
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Iodobenzene, 123i-labeled

2. Iodobenzene, 125i-labeled

3. Iodobenzene, 14c-labeled

2.3.2 Depositor-Supplied Synonyms

1. 591-50-4

2. Benzene, Iodo-

3. Phenyl Iodide

4. Benzene Iodide

5. Iodinebenzol

6. Iodo-benzene

7. Iodophenyl

8. 1-iodobenzene

9. Iodo Benzene

10. 4-iodobenzene

11. Mfcd00001029

12. 9hk5l7ybbr

13. Nsc-9244

14. Phenyliodide

15. C6h5i

16. Iodobenzene, 98%

17. Nsc 9244

18. Einecs 209-719-6

19. Unii-9hk5l7ybbr

20. Iodiobenzene

21. Iodobenezene

22. Phenyl-iodide

23. Ai3-16898

24. 3-iodobenzene

25. Benzene, Iodo

26. 2-iodo-benzene

27. Hsdb 7859

28. Phenyliodine(iii)

29. Iodobenzene [mi]

30. Iodobenzene [hsdb]

31. Schembl1587

32. Chembl116296

33. Dtxsid8060452

34. Nsc9244

35. Amy10020

36. Bcp22486

37. Str02365

38. Zinc1699878

39. Stl453620

40. Akos000118942

41. Cs-w008603

42. Db02252

43. Sb66617

44. Iodobenzene, Puriss., >=99.0% (gc)

45. Db-029918

46. Ft-0627260

47. Ft-0670366

48. I0050

49. D77691

50. A832185

51. Q420839

52. F1908-0074

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 204.01 g/mol
Molecular Formula C6H5I
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Exact Mass203.94360 g/mol
Monoisotopic Mass203.94360 g/mol
Topological Polar Surface Area0 Ų
Heavy Atom Count7
Formal Charge0
Complexity46.1
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 Metabolism/Metabolites

The monohydroxylation of halobenzenes by phenobarbital-induced rat liver microsomes was studied. p-Halophenol was the major metabolite from all 4 halobenzenes; o-halophenol formation decreased as the halogen atom size increased. Vmax for total hydroxylation (ortho and para products) correlated well with the sigma + Hammett constant with a negative rho value. This implied a positively charged intermediate in the rate-determining step. Vmax for either ortho or para hydroxylation alone did not correlate with a Hammett constant, implying that the product-determining step occurred after the rate-determining step. Rate-determining formation of a radical cation intermediate probably explained this data. /Halobenzenes/

PMID:6579552 Full text: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC391234 Burka LT et al; Proc Natl Acad Sci USA 80 (21): 6680-4 (1983)


Detoxification of halogenobenzenes by sulfate, glucuronic-acid, and mercapturic-acid conjugation was studied. Chinchilla-rabbits received oral doses of chlorobenzene, bromobenzene, and iodobenzene equivalent to 150, 210, and 272 mg/kg, respectively ... Ethereal sulfates (E), glucuronides (G), and mercapturic-acids (M) were quantitated in rabbit urine. For chlorobenzene, the percentages of the dose excreted as conjugates were: G, 25.2; E, 26.6; and M, 20.4. For bromobenzene percentages were: G, 40.2; E, 36.8; M, 20.9. For iodobenzene, percentages were: G, 31.3; E, 29.6; M, 22.6 ...

Spencer B, Williams RT; Biochem J 47: 279-84 (1950)


4.2 Mechanism of Action

Iodobenzene has a bimodal effect on the receptor cell tuned to benzoic acid (BA) of the female silk moth Bombyx mori. Exposure to iodobenzene causes an inhibition of the response to BA. With stimulation by iodobenzene alone, a reduction of basic nerve impulse firing during exposure is followed by a transient post-stimulus excitation (rebound). /It was suggested/ that inhibition suppresses excitation during exposure but fades afterwards more rapidly than excitation. Due to the spatial equivalence of the iodine and the acid residue, these effects might indicate opposing interactions of iodobenzene with the specific site for the key compound BA. This is supported by the fact that substitutions by smaller halogens are less effective in both inhibition and rebound ...

PMID:15901657 de Brito Sanchez MG, Kaissling KE; Chem Senses 30 (5): 435-42 (2005)


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