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CAS 114772-53-1
PharmaCompass
CAS 114772-53-1
Also known as: 114772-53-1, 4'-methyl-2-cyanobiphenyl, 4'-methylbiphenyl-2-carbonitrile, 2'-cyano-4-methylbiphenyl, 2-(p-tolyl)benzonitrile, 2-(4-methylphenyl)benzonitrile
Molecular Formula
C14H11N
Molecular Weight
193.249  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 Depositor-Supplied Synonyms

1. 114772-53-1

2. 4'-methyl-2-cyanobiphenyl

3. 4'-methylbiphenyl-2-carbonitrile

4. 2'-cyano-4-methylbiphenyl

5. 2-(p-tolyl)benzonitrile

6. 2-(4-methylphenyl)benzonitrile

7. 2-cyano-4'-methyl Biphenyl

8. 4'-methyl-[1,1'-biphenyl]-2-carbonitrile

9. 4'-methyl-2-cyano Diphenyl

10. 4'-methyl-2-biphenylcarbonitrile

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

12. [1,1'-biphenyl]-2-carbonitrile, 4'-methyl-

13. Zgqvzlsnebehfn-uhfffaoysa-n

14. Benzonitrile, 2-(4-methylphenyl)-

15. Mfcd00151805

16. Sbb063259

17. Q-200143

18. 2-(4-methylphenyl)benzenecarbonitrile

19. Unii-o417ti15ta

20. Pubchem8958

21. O-(p-tolyl)benzonitrile

22. Ac1l3rbx

23. 2-cyano-4-menthybiphenyl

24. 4-methyl-2-cyanobiphenyl

25. Schembl313

26. 2-(p-tolyl) Benzonitrile

27. 4-(2-cyanophenyl)toluene

28. 4-methyl-2'-cyanobiphenyl

29. 2-(4-tolyl)-benzonitrile

30. 2-cyano-4'-methyibiphenyl

31. Acmc-1c8q9

32. Dsstox_cid_31412

33. Dsstox_rid_97298

34. Dsstox_gsid_57623

35. 2- Cyano-4'-methylbiphenyl

36. 2-cyano-4'-methyl-biphenyl

37. 2-cyano-4/'-methylbiphenyl

38. 4'-methylbiphenyl-2-nitrile

39. O417ti15ta

40. Jsp001091

41. Jsp001092

42. Chembl3187557

43. Dtxsid0057623

44. 2-(4'-methylphenyl)benzonitrile

45. Ctk0h4601

46. 2-(4-tolyl)benzonitrile

47. Molport-000-927-507

48. Bm192

49. Zxba000167

50. 2-cyano4'-methyl-1,1'-biphenyl

51. Ks-00000s7o

52. Zinc1256886

53. Zx-at006304

54. 2-cyano-4'-methyl-1,1'-biphenyl

55. Tox21_113764

56. Anw-16711

57. Cc0082

58. 4'-methyl-1,1'-biphenyl-2-nitrile

59. Akos002683385

60. Ac-6861

61. Am90279

62. An-9588

63. Mcule-9688391559

64. Or10059

65. Rp25252

66. 4'-methyl-2-biphenylcarbonitrile, 98%

67. Ncgc00253637-01

68. 4'-methyl-1,1'-biphenyl-2-carbonitrile

69. Aj-25210

70. Ak-79975

71. Bc000078

72. Cj-04808

73. Kb-15058

74. Sc-12156

75. Sy018472

76. Zb016159

77. Ab0003360

78. Db-002574

79. Kb-193163

80. Tc-105456

81. Tl8000424

82. Bb 0223502

83. Cas-114772-53-1

84. Ft-0082962

85. Ft-0612098

86. St24043910

87. St50825351

88. 4'-methyl[1,1'-biphenyl]-2-carbonitrile #

89. 7j-918

90. M-2356

91. Sr-01000944804

92. I01-1020

93. I01-6717

94. Sr-01000944804-1

95. Inchi=1/c14h11n/c1-11-6-8-12(9-7-11)14-5-3-2-4-13(14)10-15/h2-9h,1h

2.4 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 193.249 g/mol
Molecular Formula C14H11N
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass193.089 g/mol
Monoisotopic Mass193.089 g/mol
Topological Polar Surface Area23.8 A^2
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
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