CAS-619-65-8

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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

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 Formula	C₈H₅NO₂
Molecular Weight	147.13 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	147.032028402 g/mol
Monoisotopic Mass	147.032028402 g/mol
Topological Polar Surface Area	61.1 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	195
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