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Chemistry

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Also known as: 4-bromobutanenitrile, 5332-06-9, Butanenitrile, 4-bromo-, 3-bromopropyl cyanide, 3-cyanopropyl bromide, 1253-67-4
Molecular Formula
C4H6BrN
Molecular Weight
148.00  g/mol
InChI Key
CQPGDDAKTTWVDD-UHFFFAOYSA-N
FDA UNII
ZL4S2TPT2V

4-Bromobutyronitrile
1 2D Structure

4-Bromobutyronitrile

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-bromobutanenitrile
2.1.2 InChI
InChI=1S/C4H6BrN/c5-3-1-2-4-6/h1-3H2
2.1.3 InChI Key
CQPGDDAKTTWVDD-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C(CC#N)CBr
2.2 Other Identifiers
2.2.1 UNII
ZL4S2TPT2V
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 4-bromobutanenitrile

2. 5332-06-9

3. Butanenitrile, 4-bromo-

4. 3-bromopropyl Cyanide

5. 3-cyanopropyl Bromide

6. 1253-67-4

7. Butyronitrile, 4-bromo-

8. Gamma-bromobutyronitrile

9. 1-bromo-3-cyanopropane

10. Usaf Do-6

11. 4-bromo-butyronitrile

12. Nsc 3972

13. Mfcd00001971

14. .gamma.-bromobutyronitrile

15. Zl4s2tpt2v

16. Nsc-3972

17. Trimethylene Bromocyanide

18. Nsc3972

19. 4-bromobutannitrile

20. 4-bromobutanonitrile

21. Einecs 226-236-6

22. Brn 0956577

23. Ai3-52296

24. Unii-zl4s2tpt2v

25. Wln: Nc3e

26. 4-bromobutyronitrile, 97%

27. Schembl129963

28. Dtxsid5063786

29. Amy10438

30. Zinc1672936

31. Akos009157109

32. Cs-w004123

33. Cs-17314

34. Sy012834

35. Db-027022

36. B0565

37. Ft-0617881

38. Ft-0650721

39. 4-02-00-00836 (beilstein Handbook Reference)

40. Benzenepropanoic Acid, 4-(methylthio)-.alpha.-oxo-

41. J-802131

42. Q-200448

43. F0001-1378

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 148.00 g/mol
Molecular Formula C4H6BrN
XLogP31
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass146.96836 g/mol
Monoisotopic Mass146.96836 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

API Reference Price

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05-Apr-2021
10-Mar-2022
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