MolPort-001-791-892

Synopsis, 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

1 2D Structure

MolPort-001-791-892

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 Formula	C₄H₆BrN
Molecular Weight	148.00 g/mol
XLogP3	1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	146.96836 g/mol
Monoisotopic Mass	146.96836 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