CAS 86-29-3

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Also known as: 86-29-3, 2,2-diphenylacetonitrile, Dipan, Diphenatrile, Benzhydrylcyanide, Benzhydryl cyanide

Molecular Formula

C₁₄H₁₁N

Molecular Weight

193.24 g/mol

InChI Key

NEBPTMCRLHKPOB-UHFFFAOYSA-N

FDA UNII

QK4W106TKU

1 2D Structure

CAS 86-29-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,2-diphenylacetonitrile

2.1.2 InChI

InChI=1S/C14H11N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H

2.1.3 InChI Key

NEBPTMCRLHKPOB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C(C#N)C2=CC=CC=C2

2.2 Other Identifiers

2.2.1 UNII

QK4W106TKU

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 86-29-3

2. 2,2-diphenylacetonitrile

3. Dipan

4. Diphenatrile

5. Benzhydrylcyanide

6. Benzhydryl Cyanide

7. Diphenylmethylcyanide

8. Benzyhydrylcyanide

9. Diphenylmethyl Cyanide

10. Difenylacetonitril

11. Acetonitrile, Diphenyl-

12. Diphenyl-alpha-cyanomethane

13. Benzeneacetonitrile, Alpha-phenyl-

14. Usaf Kf-13

15. Alpha-phenylphenylacetonitrile

16. Alpha-phenylbenzeneacetonitrile

17. Benzeneacetonitrile, .alpha.-phenyl-

18. Diphenyl-.alpha.-cyanomethane

19. Diphenyl Acetonitrile

20. Nsc 130268

21. .alpha.-phenylphenylacetonitrile

22. Mfcd00001862

23. .alpha.-phenylbenzylcyanide

24. Qk4w106tku

25. Nsc-884

26. Nsc-130268

27. Dsstox_cid_539

28. Wln: Ncyr&r

29. Dsstox_rid_75648

30. Dsstox_gsid_20539

31. Caswell No. 396

32. Alpha-phenylbenzylcyanide

33. Alpha-cyanodiphenylmethane

34. Difenylacetonitril [czech]

35. Cas-86-29-3

36. Einecs 201-662-5

37. Unii-qk4w106tku

38. Epa Pesticide Chemical Code 037901

39. Brn 1911160

40. Ai3-17436

41. Diphenylacetonitril

42. Diphenyl-acetonitrile

43. Alpha-phenylbenzyl Cyanide

44. 2,2-diphenyl-acetonitrile

45. Diphenylacetonitrile, 98%

46. Diphenylacetonitrile-[d10]

47. .alpha.-cyanodiphenylmethane

48. Timtec1_003810

49. Ph~2~c(h)cn

50. Schembl181005

51. Nsc884

52. Chembl3185477

53. Dtxsid4020539

54. .alpha.-phenyl-benzeneacetonitrile

55. Hms1544n04

56. Zinc3860898

57. .alpha.-phenylbenzyl Cyanide

58. Tox21_201556

59. Tox21_302854

60. Nsc130268

61. Stk700770

62. Akos000120009

63. Am90235

64. Cs-w015768

65. Diphenylacetic Acid Nitrile [mi]

66. Ncgc00249068-01

67. Ncgc00256362-01

68. Ncgc00259105-01

69. Ac-25261

70. As-12052

71. Bp-12820

72. Diphenylacetonitrile [ep Impurity]

73. Sy008506

74. D0261

75. Ft-0625250

76. Ft-0667650

77. D70408

78. A-phenylbenzyl Cyanide, A-phenylphenylacetonitrile

79. A841600

80. Ae-641/03255011

81. Sr-01000393862

82. Q-201006

83. Sr-01000393862-1

84. Brd-k12971880-001-01-6

85. Q27287309

86. Methadone Hydrochloride Impurity E [ep Impurity]

87. Levomethadone Hydrochloride Impurity E [ep Impurity]

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₁N
Molecular Weight	193.24 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
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	207
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