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2D Structure
Also known as: 623-00-7, Benzonitrile, 4-bromo-, P-bromobenzonitrile, Benzonitrile, p-bromo-, 1-bromo-4-cyanobenzene, 4-bromo benzonitrile
Molecular Formula
C7H4BrN
Molecular Weight
182.02  g/mol
InChI Key
HQSCPPCMBMFJJN-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-bromobenzonitrile
2.1.2 InChI
InChI=1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H
2.1.3 InChI Key
HQSCPPCMBMFJJN-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=CC=C1C#N)Br
2.2 Synonyms
2.2.1 MeSH Synonyms

1. 4-bromo Benzonitrile

2.2.2 Depositor-Supplied Synonyms

1. 623-00-7

2. Benzonitrile, 4-bromo-

3. P-bromobenzonitrile

4. Benzonitrile, P-bromo-

5. 1-bromo-4-cyanobenzene

6. 4-bromo Benzonitrile

7. 4-bromo-4'-cyanobenzene

8. 4-cyano-bromobenzene

9. 4-cyanobromobenzene

10. Mfcd00001811

11. 4-bromo-benzonitrile

12. Bromobenzonitrile-4

13. 4-bromocyanobenzene

14. Nsc 3978

15. Einecs 210-764-9

16. Ai3-00488

17. 4bromobenzonitrile

18. Nsc3978

19. 4-bromobenzonitirle

20. 4-bromoben-zonitrile

21. P-bromophenyl Cyanide

22. 4-cyanophenyl Bromide

23. 4-(bromo)benzonitrile

24. Wln: Ncr De

25. 4-bromobenzoic Acid Nitrile

26. 4-bromobenzonitrile, 99%

27. 4-bromanylbenzenecarbonitrile

28. Schembl154636

29. Chembl3248210

30. Dtxsid60211352

31. Hms1790k05

32. Zinc164599

33. Act01176

34. Bcp34486

35. Nsc-3978

36. Stl298560

37. Akos001061123

38. Cs-w004663

39. Pb43177

40. Ps-5735

41. Ac-16961

42. Db-028757

43. Am20040887

44. Ft-0617867

45. 23b007

46. A833698

47. Ah-034/32461003

48. W-105018

49. Q63408716

50. Z55928801

51. F0001-1666

52. Benzonitrile, 4-bromo-;p-bromobenzonitrile;4-cyanophenyl Bromide

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 182.02 g/mol
Molecular Formula C7H4BrN
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass180.95271 g/mol
Monoisotopic Mass180.95271 g/mol
Topological Polar Surface Area23.8 Ų
Heavy Atom Count9
Formal Charge0
Complexity127
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1