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2D Structure
Also known as: 628-20-6, 4-chlorobutanenitrile, Butanenitrile, 4-chloro-, Butyronitrile, 4-chloro-, Gamma-chlorobutyronitrile, 4-chloro-butyronitrile
Molecular Formula
C4H6ClN
Molecular Weight
103.55  g/mol
InChI Key
ZFCFBWSVQWGOJJ-UHFFFAOYSA-N
FDA UNII
9JDK6275GP

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-chlorobutanenitrile
2.1.2 InChI
InChI=1S/C4H6ClN/c5-3-1-2-4-6/h1-3H2
2.1.3 InChI Key
ZFCFBWSVQWGOJJ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C(CC#N)CCl
2.2 Other Identifiers
2.2.1 UNII
9JDK6275GP
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 628-20-6

2. 4-chlorobutanenitrile

3. Butanenitrile, 4-chloro-

4. Butyronitrile, 4-chloro-

5. Gamma-chlorobutyronitrile

6. 4-chloro-butyronitrile

7. .gamma.-chlorobutyronitrile

8. Mfcd00001972

9. 9jdk6275gp

10. Nsc-8410

11. Nsc 8410; Gamma-chlorobutyronitrile

12. 1-chloro-3-cyanopropane

13. Nsc 8410

14. Einecs 211-031-6

15. Brn 1633582

16. Ai3-52325

17. 4chlorobutyronitrile

18. 4-chlorobutytonitrile

19. 4-chloro-butanenitrile

20. 4-chloranylbutanenitrile

21. 3-chloro-1-cyanopropane

22. 1-iodo-4-ethoxy-benzene

23. Unii-9jdk6275gp

24. 4-chlorobutyronitrile, 97%

25. 4-02-00-00827 (beilstein Handbook Reference)

26. Schembl435492

27. Dtxsid0060850

28. Nsc8410

29. Amy40893

30. Cs-d1161

31. Str02693

32. Zinc1586659

33. Stl185541

34. Akos000120694

35. Sy001790

36. Db-054298

37. Ft-0618204

38. A834018

39. Q-200458

40. F0001-1691

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 103.55 g/mol
Molecular Formula C4H6ClN
XLogP30.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass103.0188769 g/mol
Monoisotopic Mass103.0188769 g/mol
Topological Polar Surface Area23.8 Ų
Heavy Atom Count6
Formal Charge0
Complexity61.2
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1