CAS 456-22-4

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Also known as: 456-22-4, P-fluorobenzoic acid, Benzoic acid, 4-fluoro-, Para-fluorobenzoic acid, 4-fluoro-benzoic acid, Benzoic acid, p-fluoro-

Molecular Formula

C₇H₅FO₂

Molecular Weight

140.11 g/mol

InChI Key

BBYDXOIZLAWGSL-UHFFFAOYSA-N

FDA UNII

V5ROO2HOU4

1 2D Structure

CAS 456-22-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-fluorobenzoic acid

2.1.2 InChI

InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

2.1.3 InChI Key

BBYDXOIZLAWGSL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C(=O)O)F

2.2 Other Identifiers

2.2.1 UNII

V5ROO2HOU4

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-fluorobenzoate

2. 4-fluorobenzoic Acid, 18f-labeled

3. 4-fluorobenzoic Acid, Anhydride

4. 4-fluorobenzoic Acid, Copper (+1) Salt

5. 4-fluorobenzoic Acid, Copper (+2) Salt

6. 4-fluorobenzoic Acid, Copper (+2) Salt Dihydrate

7. 4-fluorobenzoic Acid, Ion(1-)

8. 4-fluorobenzoic Acid, Monosodium Salt

9. 4-fluorobenzoic Acid, Potassium Salt

10. 4-fluorobenzoic Acid, Silver (+1) Salt

11. P-fluorobenzoic Acid

12. Para-fluorobenzoic Acid

2.3.2 Depositor-Supplied Synonyms

1. 456-22-4

2. P-fluorobenzoic Acid

3. Benzoic Acid, 4-fluoro-

4. Para-fluorobenzoic Acid

5. 4-fluoro-benzoic Acid

6. Benzoic Acid, P-fluoro-

7. Mfcd00002530

8. P-flurobenzoic Acid

9. 4-fluorobenzoicacid

10. V5roo2hou4

11. Chebi:20364

12. 4-flurobenzoic Acid

13. Nsc-10321

14. P-fluoro-benzoic Acid

15. Unii-v5roo2hou4

16. Einecs 207-259-0

17. Nsc 10321

18. 4-flouro Benzoic Acid

19. 4-fluoro Benzoic Acid

20. Bmse000739

21. Schembl27498

22. 4-fluorobenzoic Acid, 98%

23. Fluorobenzoic Acid, P-

24. Chembl316860

25. Dtxsid9060023

26. Zinc159828

27. 4-fluorobenzoic Acid [mi]

28. Act00989

29. Nsc10321

30. Stl141031

31. Akos000118941

32. Cs-w014393

33. Ps-9056

34. Ac-10259

35. Sy001592

36. Db-024083

37. 4-fluorobenzoic Acid,purified By Sublimation

38. Am20040510

39. Bb 0221130

40. F0112

41. Ft-0650144

42. C02371

43. D70922

44. A826862

45. Ae-562/40177766

46. 4-fluorobenzoic Acid, 99%, Purified By Sublimation

47. Q-200470

48. Q63390495

49. Z57367354

50. F2191-0062

51. 1y6

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₅FO₂
Molecular Weight	140.11 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	140.02735756 g/mol
Monoisotopic Mass	140.02735756 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