CAS 628-20-6

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CHEMISTRY

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3 End Use APIs
19 Related Intermediates

Chemistry

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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

CAS 628-20-6

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 Formula	C₄H₆ClN
Molecular Weight	103.55 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	103.0188769 g/mol
Monoisotopic Mass	103.0188769 g/mol
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	61.2
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