CAS 140-53-4

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Also known as: 140-53-4, (4-chlorophenyl)acetonitrile, 4-chlorophenylacetonitrile, 2-(4-chlorophenyl)acetonitrile, Benzeneacetonitrile, 4-chloro-, P-chlorobenzyl cyanide

Molecular Formula

C₈H₆ClN

Molecular Weight

151.59 g/mol

InChI Key

IVYMIRMKXZAHRV-UHFFFAOYSA-N

FDA UNII

K2K7AKZ2Z7

1 2D Structure

CAS 140-53-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-chlorophenyl)acetonitrile

2.1.2 InChI

InChI=1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2

2.1.3 InChI Key

IVYMIRMKXZAHRV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1CC#N)Cl

2.2 Other Identifiers

2.2.1 UNII

K2K7AKZ2Z7

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 140-53-4

2. (4-chlorophenyl)acetonitrile

3. 4-chlorophenylacetonitrile

4. 2-(4-chlorophenyl)acetonitrile

5. Benzeneacetonitrile, 4-chloro-

6. P-chlorobenzyl Cyanide

7. 4-chlorobenzeneacetonitrile

8. (p-chlorophenyl)acetonitrile

9. Acetonitrile, (p-chlorophenyl)-

10. P-chlorophenylacetonitrile

11. 4-chlorobenzylcyanide

12. 4-chlor-benzyl-cyanid

13. Mfcd00001918

14. Nsc 49108

15. K2k7akz2z7

16. 2-(4-chlorophenyl)-acetonitrile

17. Nsc-49108

18. Ccris 9100

19. 4-chlor-benzyl-cyanid [german]

20. Einecs 205-418-9

21. Brn 0971171

22. Ai3-05596

23. 4-chloro-benzeneacetonitrile

24. 4-chloro-benzylcyanide

25. P-chlorphenylacetonitrile

26. 4-chlorophenyacetonitrile

27. 4-chlorophenylacetonitriie

28. P-chlorophenyl-acetonitrile

29. P-chlorbenzylnitrile

30. 4-chlorophenyl Acetonitrile

31. 4-chlorophenyl-acetonitrile

32. Unii-k2k7akz2z7

33. 4-chlorobenzene-acetonitrile

34. P-chloro Phenyl Acetonitrile

35. Dsstox_cid_30263

36. Dsstox_gsid_51708

37. Schembl38192

38. (p-chlorophenyl)-acetonitrile

39. 4-09-00-01676 (beilstein Handbook Reference)

40. (4-chlorophenyl)-acetonitrile

41. 4-chlorobenzyl Nitrile

42. Chlorobenzyl Cyanide, P-

43. Dtxsid8051708

44. 2-(4-chlorophenyl) Acetonitrile

45. Chebi:17346

46. 2-(4-chloro-phenyl)-acetonitrile

47. Zinc157142

48. Nsc49108

49. (4-chlorophenyl)acetonitrile, 96%

50. Tox21_303864

51. Stk202113

52. P-chloro-.alpha.-cyanotoluene

53. Akos000119502

54. Ac-4376

55. Am10673

56. Cs-w018106

57. Pb48045

58. Ps-5408

59. Ncgc00357129-01

60. Cas-140-53-4

61. Db-000223

62. Acetic Acid,(4-chlorophenyl),nitrile

63. Ft-0618248

64. Pyrimethamine Impurity C [ep Impurity]

65. A23320

66. C03679

67. D70879

68. W-108204

69. Q27102330

70. F0001-0482

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₈H₆ClN
Molecular Weight	151.59 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	151.0188769 g/mol
Monoisotopic Mass	151.0188769 g/mol
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	139
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

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