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CAS 18698-99-2
PharmaCompass
CAS 18698-99-2
Also known as: 18698-99-2, (2-cyanophenyl)acetic acid, 2-cyanophenylacetic acid, 2-cyanobenzeneacetic acid, (2-cyano-phenyl)-acetic acid, (2-cyano-phenyl)-aceticacid
Molecular Formula
C9H7NO2
Molecular Weight
161.16  g/mol
InChI Key
QLHZKPQKYARBGT-UHFFFAOYSA-N

1 2D Structure

CAS 18698-99-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(2-cyanophenyl)acetic acid
2.1.2 InChI
InChI=1S/C9H7NO2/c10-6-8-4-2-1-3-7(8)5-9(11)12/h1-4H,5H2,(H,11,12)
2.1.3 InChI Key
QLHZKPQKYARBGT-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC=C(C(=C1)CC(=O)O)C#N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 18698-99-2

2. (2-cyanophenyl)acetic Acid

3. 2-cyanophenylacetic Acid

4. 2-cyanobenzeneacetic Acid

5. (2-cyano-phenyl)-acetic Acid

6. (2-cyano-phenyl)-aceticacid

7. Benzeneacetic Acid, 2-cyano-

8. Ac-907/34120043

9. Benzeneacetic Acid,2-cyano-

10. 698c992

11. Einecs 242-510-8

12. Acmc-209eoz

13. O-cyanophenylacetic Acid

14. Ac1q5vjk

15. Ac1l3ec3

16. Ksc493a5t

17. Schembl3974171

18. Ctk3j3059

19. Ks-00000lch

20. Dtxsid30171959

21. Molport-000-002-560

22. Qlhzkpqkyarbgt-uhfffaoysa-n

23. Zinc331963

24. Act09017

25. Anw-23313

26. Mfcd01646238

27. Sbb087506

28. Akos005257280

29. Am83034

30. As06092

31. Cm13682

32. Cs-w005104

33. Fs-3472

34. Mp-0808

35. Rl02377

36. Rp22405

37. Rtc-030112

38. (2-cyanophenyl)acetic Acid, Aldrichcpr

39. Ac-28490

40. Aj-19506

41. Ak-81513

42. Kb-23420

43. Or183612

44. Sc-47502

45. Ab0005560

46. Db-006098

47. St2409279

48. Tc-030112

49. 4ch-000279

50. Ft-0082366

51. Ft-0600186

52. Z4337

53. C40000

54. J-500727

2.3 Create Date
2005-07-08
3 Chemical and Physical Properties
Molecular Weight 161.16 g/mol
Molecular Formula C9H7NO2
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass161.048 g/mol
Monoisotopic Mass161.048 g/mol
Topological Polar Surface Area61.1 A^2
Heavy Atom Count12
Formal Charge0
Complexity216
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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