CAS 619-58-9

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Also known as: 619-58-9, P-iodobenzoic acid, Benzoic acid, 4-iodo-, Benzoic acid, p-iodo-, P-iodobenzenecarboxylic acid, 4-iodo-benzoic acid

Molecular Formula

C₇H₅IO₂

Molecular Weight

248.02 g/mol

InChI Key

GHICCUXQJBDNRN-UHFFFAOYSA-N

FDA UNII

IPO4LYQ1EN

1 2D Structure

CAS 619-58-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-iodobenzoic acid

2.1.2 InChI

InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

2.1.3 InChI Key

GHICCUXQJBDNRN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C(=O)O)I

2.2 Other Identifiers

2.2.1 UNII

IPO4LYQ1EN

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (125i)-para-iodobenzoate

2. 4-iodobenzoic Acid, 125i-

3. Para-iodobenzoate

2.3.2 Depositor-Supplied Synonyms

1. 619-58-9

2. P-iodobenzoic Acid

3. Benzoic Acid, 4-iodo-

4. Benzoic Acid, P-iodo-

5. P-iodobenzenecarboxylic Acid

6. 4-iodo-benzoic Acid

7. 4-jodbenzoesaeure

8. Mfcd00002533

9. 4-iodo Benzoic Acid

10. Ipo4lyq1en

11. Chembl101265

12. Nsc-3773

13. 4-iodobenzoicacid

14. 4-jodbenzoesaeure [german]

15. Nsc-176127

16. Unii-ipo4lyq1en

17. Nsc 3773

18. Einecs 210-603-2

19. Brn 1860232

20. P-iodo-benzoic Acid

21. 4 -iodobenzoic Acid

22. Para-iodobenzoic Acid

23. 4-iodobenzoic Acid, 98%

24. Schembl79334

25. Iodobenzoic Acid, P-

26. Dtxsid20862304

27. Nsc3773

28. Zinc167246

29. Act00967

30. Bdbm50405325

31. Stk256891

32. Akos000118868

33. Cs-w014112

34. Mf-0039

35. Ac-22933

36. Sy001356

37. Db-014490

38. Am20040877

39. Ft-0618782

40. I0054

41. D70923

42. 4-iodobenzoic Acid, Purum, >=97.0% (hplc)

43. Ae-562/42923958

44. W-105069

45. Q27280838

46. Z57636572

47. F2191-0085

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₅IO₂
Molecular Weight	248.02 g/mol
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	247.93343 g/mol
Monoisotopic Mass	247.93343 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	128
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