CAS 623-00-7

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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

CAS 623-00-7

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 Formula	C₇H₄BrN
Molecular Weight	182.02 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	180.95271 g/mol
Monoisotopic Mass	180.95271 g/mol
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	127
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