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CAS 138113-08-3
PharmaCompass
CAS 138113-08-3
Also known as: 7-methoxy-1-naphthylacetonitrile, 138113-08-3, (7-methoxy-1-naphthyl)acetonitrile, 1-naphthaleneacetonitrile, 7-methoxy-, 2-(7-methoxy-1-naphthyl)acetonitrile, 7-methoxy-1-naphthaleneacetonitrile
Molecular Formula
C13H11NO
Molecular Weight
197.237  g/mol
InChI Key
PYJMGUQHJINLLD-UHFFFAOYSA-N

1 2D Structure

CAS 138113-08-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(7-methoxynaphthalen-1-yl)acetonitrile
2.1.2 InChI
InChI=1S/C13H11NO/c1-15-12-6-5-10-3-2-4-11(7-8-14)13(10)9-12/h2-6,9H,7H2,1H3
2.1.3 InChI Key
PYJMGUQHJINLLD-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC1=CC2=C(C=CC=C2CC#N)C=C1
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 7-methoxy-1-naphthylacetonitrile

2. 138113-08-3

3. (7-methoxy-1-naphthyl)acetonitrile

4. 1-naphthaleneacetonitrile, 7-methoxy-

5. 2-(7-methoxy-1-naphthyl)acetonitrile

6. 7-methoxy-1-naphthaleneacetonitrile

7. Ak-32305

8. Q-102532

9. (7-methoxynaphthalen-1-yl)acetonitrile

10. Acmc-1bw7x

11. Ksc169q5r

12. Schembl989652

13. Ctk0g9858

14. Ks-00000hys

15. Dtxsid90460472

16. 7-methoxy-1-naphthylmethylcyanide

17. Molport-003-848-639

18. Pyjmguqhjinlld-uhfffaoysa-n

19. 1-cyanomethyl-7-methoxynaphthalene

20. 7-methoxy-1-naphthyl Acetonitrile

21. (7-methoxynaphth-1-yl)acetonitrile

22. 7-methoxy-1-naphthaleneacetinitrile

23. 7-methoxynaphthalene-1-acetonitrile

24. Act03493

25. Zx-rl000424

26. (7-methoxy-naphth-1-yl)acetonitrile

27. Anw-46888

28. Cm0079

29. Mfcd08704309

30. Sbb068322

31. Zinc22062327

32. Akos006288808

33. Ls41041

34. Rp25535

35. Rtc-071158

36. (7-methoxy-naphthalen-1-yl)acetonitrile

37. Ac-24009

38. Aj-80908

39. An-31814

40. Cj-17308

41. Kb-46453

42. Or049229

43. Ts-02792

44. Ab0005092

45. Ax8162309

46. Db-001012

47. Tc-071158

48. 4ch-008805

49. Am20090762

50. Ft-0651955

51. M2421

52. St24029952

53. A25610

54. En300-117143

55. M-2290

56. 113m083

57. I14-6110

58. 1-cyanomethyl-7-methoxynaphthalene;2-(7-methoxy-1-naphthyl)acetonitrile;7-methoxy-1-naphthaleneacetinitrile

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 197.237 g/mol
Molecular Formula C13H11NO
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass197.084 g/mol
Monoisotopic Mass197.084 g/mol
Topological Polar Surface Area33 A^2
Heavy Atom Count15
Formal Charge0
Complexity255
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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