CAS 138113-08-3

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Chemistry

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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

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 Formula	C₁₃H₁₁NO
Molecular Weight	197.23 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	197.084063974 g/mol
Monoisotopic Mass	197.084063974 g/mol
Topological Polar Surface Area	33 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	255
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