CAS 114772-53-1

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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

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 Formula	C₁₄H₁₁N
Molecular Weight	193.24 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	193.089149355 g/mol
Monoisotopic Mass	193.089149355 g/mol
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	241
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