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Also known as: 619-65-8, P-cyanobenzoic acid, Benzoic acid, 4-cyano-, P-carboxybenzonitrile, Benzoic acid, p-cyano-, 4-carboxybenzonitrile
Molecular Formula
C8H5NO2
Molecular Weight
147.13  g/mol
InChI Key
ADCUEPOHPCPMCE-UHFFFAOYSA-N
FDA UNII
50Z9A3423Z

CAS 619-65-8
1 2D Structure

CAS 619-65-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-cyanobenzoic acid
2.1.2 InChI
InChI=1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)
2.1.3 InChI Key
ADCUEPOHPCPMCE-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=CC=C1C#N)C(=O)O
2.2 Other Identifiers
2.2.1 UNII
50Z9A3423Z
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 4-cyanobenzoate

2. P-cyanobenzoic Acid

2.3.2 Depositor-Supplied Synonyms

1. 619-65-8

2. P-cyanobenzoic Acid

3. Benzoic Acid, 4-cyano-

4. P-carboxybenzonitrile

5. Benzoic Acid, P-cyano-

6. 4-carboxybenzonitrile

7. 4-cyano-benzoic Acid

8. Terephthalic Acid Mononitrile

9. Mfcd00002528

10. 4-cyano Benzoic Acid

11. Nsc-6306

12. 50z9a3423z

13. 4-cyanobenzoicacid

14. Benzoicacid, 4-cyano-

15. Unii-50z9a3423z

16. Nsc 6306

17. Einecs 210-606-9

18. Para-cyanobenzoic Acid

19. Terephthalic Mononitrile

20. 4-cyanobenzoic Acid (3)

21. 4-cyanobenzoic Acid, 99%

22. Dsstox_cid_21659

23. Dsstox_rid_79806

24. Dsstox_gsid_41659

25. Cyanobenzoic Acid, P-

26. Schembl216706

27. Cyanobenzoic Acid, 4-

28. Chembl101772

29. Dtxsid9041659

30. Nsc6306

31. Bdbm239164

32. Zinc331775

33. Bcp28910

34. Str03453

35. Tox21_302120

36. Ck2166

37. Stl164357

38. Akos000119707

39. Ac-2506

40. Ps-4038

41. Ncgc00255602-01

42. Bp-11677

43. Cas-619-65-8

44. Db-054033

45. Am20050235

46. Ft-0618298

47. 619c658

48. Ac-907/25014365

49. W-105067

50. Q27260843

51. F2191-0086

52. P-cyanobenzoic Acid;benzoic Acid, 4-cyano-;p-carboxybenzonitrile

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 147.13 g/mol
Molecular Formula C8H5NO2
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass147.032028402 g/mol
Monoisotopic Mass147.032028402 g/mol
Topological Polar Surface Area61.1 Ų
Heavy Atom Count11
Formal Charge0
Complexity195
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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