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Also known as: 114772-53-1, 4'-methyl-2-cyanobiphenyl, 2-(4-methylphenyl)benzonitrile, 4'-methylbiphenyl-2-carbonitrile, 4'-methyl-[1,1'-biphenyl]-2-carbonitrile, 2-cyano-4'-methyl biphenyl
Molecular Formula
C14H11N
Molecular Weight
193.24  g/mol
InChI Key
ZGQVZLSNEBEHFN-UHFFFAOYSA-N
FDA UNII
O417TI15TA

CAS 114772-53-1
1 2D Structure

CAS 114772-53-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(4-methylphenyl)benzonitrile
2.1.2 InChI
InChI=1S/C14H11N/c1-11-6-8-12(9-7-11)14-5-3-2-4-13(14)10-15/h2-9H,1H3
2.1.3 InChI Key
ZGQVZLSNEBEHFN-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=CC=C(C=C1)C2=CC=CC=C2C#N
2.2 Other Identifiers
2.2.1 UNII
O417TI15TA
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 4'-methylbiphenyl-2-carbonitrile

2.3.2 Depositor-Supplied Synonyms

1. 114772-53-1

2. 4'-methyl-2-cyanobiphenyl

3. 2-(4-methylphenyl)benzonitrile

4. 4'-methylbiphenyl-2-carbonitrile

5. 4'-methyl-[1,1'-biphenyl]-2-carbonitrile

6. 2-cyano-4'-methyl Biphenyl

7. 2-(p-tolyl)benzonitrile

8. 4'-methyl-2-biphenylcarbonitrile

9. [1,1'-biphenyl]-2-carbonitrile, 4'-methyl-

10. Mfcd00151805

11. 4'-methyl[1,1'-biphenyl]-2-carbonitrile

12. O417ti15ta

13. 2'-cyano-4-methylbiphenyl

14. Benzonitrile, 2-(4-methylphenyl)-

15. Unii-o417ti15ta

16. O-(p-tolyl)benzonitrile

17. Schembl313

18. 2-(p-tolyl) Benzonitrile

19. 4-(2-cyanophenyl)toluene

20. 4-methyl-2'-cyanobiphenyl

21. 2-(4-tolyl)-benzonitrile

22. 2-cyano-4'-methyibiphenyl

23. Dsstox_cid_31412

24. Dsstox_rid_97298

25. Dsstox_gsid_57623

26. 2- Cyano-4'-methylbiphenyl

27. 2-cyano-4'-methyl-biphenyl

28. 4'-methylbiphenyl-2-nitrile

29. 4\'-methyl-2-cyanobiphenyl

30. Chembl3187557

31. Dtxsid0057623

32. 2-(4'-methylphenyl)benzonitrile

33. 2-cyano4'-methyl-1,1'-biphenyl

34. Bcp12485

35. Zinc1256886

36. 2-cyano-4'-methyl-1,1'-biphenyl

37. 2-cyano-4'-methylbiphenyl (otbn)

38. Tox21_113764

39. Lt0038

40. 4'-methyl-1,1'-biphenyl-2-nitrile

41. Akos002683385

42. Ac-6861

43. Am90279

44. Cs-w015764

45. 4'-methyl-2-biphenylcarbonitrile, 98%

46. Ncgc00253637-01

47. 4'-methyl-1,1'-biphenyl-2-carbonitrile

48. Db-002574

49. Bb 0223502

50. Cas-114772-53-1

51. Ft-0612098

52. 4'-methyl[1,1'-biphenyl]-2-carbonitrile #

53. 7j-918

54. F11204

55. Sr-01000944804

56. Boc-(r)-3-amino-3-(2-nitro-phenyl)-propionicacid

57. Q-200143

58. Sr-01000944804-1

59. Q27285301

2.4 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 193.24 g/mol
Molecular Formula C14H11N
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass193.089149355 g/mol
Monoisotopic Mass193.089149355 g/mol
Topological Polar Surface Area23.8 Ų
Heavy Atom Count15
Formal Charge0
Complexity241
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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