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Also known as: 5-chloropentanenitrile, 6280-87-1, Pentanenitrile, 5-chloro-, 5-chloro-n-valeronitrile, Valeronitrile, 5-chloro-, Mfcd00001977
Molecular Formula
C5H8ClN
Molecular Weight
117.58  g/mol
InChI Key
JSAWFGSXRPCFSW-UHFFFAOYSA-N

CAS 6280-87-1
1 2D Structure

CAS 6280-87-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
5-chloropentanenitrile
2.1.2 InChI
InChI=1S/C5H8ClN/c6-4-2-1-3-5-7/h1-4H2
2.1.3 InChI Key
JSAWFGSXRPCFSW-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C(CCCl)CC#N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 5-chloropentanenitrile

2. 6280-87-1

3. Pentanenitrile, 5-chloro-

4. 5-chloro-n-valeronitrile

5. Valeronitrile, 5-chloro-

6. Mfcd00001977

7. .delta.-chlorovaleronitrile

8. 5-chlorovaieronitrile

9. 5-chloro Valeronitrile

10. Nsc6156

11. Einecs 228-481-4

12. 4-chlorobutyl Cyanide

13. Delta-chlorovaleronitrile

14. Ai3-20151

15. 4-chloro-n-butyl Cyanide

16. 5-chlorovaleronitrile, 98%

17. Schembl851045

18. Jsawfgsxrpcfsw-uhfffaoysa-

19. Dtxsid20211898

20. Nsc 6156

21. Nsc-6156

22. Zinc1693305

23. Akos000121428

24. Cs-w022361

25. Gs-3070

26. Sy004990

27. 4-chlorobutyl Cyanide 5-chloropentanenitrile

28. Am20100537

29. C1421

30. Ft-0620344

31. 5-chlorovaleronitrile, Purum, >=95.0% (gc)

32. A834006

33. F8889-5790

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 117.58 g/mol
Molecular Formula C5H8ClN
XLogP31.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass117.0345270 g/mol
Monoisotopic Mass117.0345270 g/mol
Topological Polar Surface Area23.8 Ų
Heavy Atom Count7
Formal Charge0
Complexity71.4
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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