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Also known as: 138113-08-3, 2-(7-methoxynaphthalen-1-yl)acetonitrile, (7-methoxy-1-naphthyl)acetonitrile, 2-(7-methoxy-1-naphthyl)acetonitrile, 1-naphthaleneacetonitrile, 7-methoxy-, 7-methoxy-1-naphthylmethylcyanide
Molecular Formula
C13H11NO
Molecular Weight
197.23  g/mol
InChI Key
PYJMGUQHJINLLD-UHFFFAOYSA-N

CAS 138113-08-3
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. 138113-08-3

2. 2-(7-methoxynaphthalen-1-yl)acetonitrile

3. (7-methoxy-1-naphthyl)acetonitrile

4. 2-(7-methoxy-1-naphthyl)acetonitrile

5. 1-naphthaleneacetonitrile, 7-methoxy-

6. 7-methoxy-1-naphthylmethylcyanide

7. 7-methoxy-1-naphthaleneacetonitrile

8. 7-methoxynaphthalene-1-acetonitrile

9. Mfcd08704309

10. (7-methoxynaphthalen-1-yl)acetonitrile

11. 7-methoxy-1-naphthaleneacetinitrile

12. Palmitelaidicacid

13. Schembl989652

14. Dtxsid90460472

15. (7-methoxynaphth-1-yl)acetonitrile

16. Act03493

17. Bcp07368

18. (7-methoxy-naphth-1-yl)acetonitrile

19. Zinc22062327

20. Akos006288808

21. (7-methoxy-naphthalen-1-yl)acetonitrile

22. (7-methoxy-naphthalen-1-yl)-acetonitrile

23. Ac-24009

24. Sy033192

25. Ts-02792

26. Db-001012

27. Am20090762

28. Cs-0097958

29. Ft-0651955

30. M2421

31. A25610

32. 113m083

33. Q-102532

34. 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 197.23 g/mol
Molecular Formula C13H11NO
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass197.084063974 g/mol
Monoisotopic Mass197.084063974 g/mol
Topological Polar Surface Area33 Ų
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

BUILDING BLOCK

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