CAS 20099-89-2

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Also known as: 20099-89-2, 4-cyanophenacyl bromide, 4-(bromoacetyl)benzonitrile, 2-bromo-4'-cyanoacetophenone, Benzonitrile, 4-(bromoacetyl)-, P-cyanophenacyl bromide

Molecular Formula

C₉H₆BrNO

Molecular Weight

224.05 g/mol

InChI Key

LJANCPRIUMHGJE-UHFFFAOYSA-N

FDA UNII

E6T2NP32GC

1 2D Structure

CAS 20099-89-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(2-bromoacetyl)benzonitrile

2.1.2 InChI

InChI=1S/C9H6BrNO/c10-5-9(12)8-3-1-7(6-11)2-4-8/h1-4H,5H2

2.1.3 InChI Key

LJANCPRIUMHGJE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C#N)C(=O)CBr

2.2 Other Identifiers

2.2.1 UNII

E6T2NP32GC

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 20099-89-2

2. 4-cyanophenacyl Bromide

3. 4-(bromoacetyl)benzonitrile

4. 2-bromo-4'-cyanoacetophenone

5. Benzonitrile, 4-(bromoacetyl)-

6. P-cyanophenacyl Bromide

7. 4-(2-bromo-acetyl)-benzonitrile

8. E6t2np32gc

9. 2-bromo-4'-cyano Acetophenone

10. Chembl1801622

11. Benzonitrile, 4-(2-bromoacetyl)-

12. Nsc-157569

13. 4-cyanophenacyl Bromide 97%

14. Mfcd00052931

15. Nsc 157569

16. P-bromoacetylbenzonitrile

17. 4-bromoacetylbenzonitrile

18. 4-cyano Phenacyl Bromide

19. 4-bromoacetyl Benzonitrile

20. 4-bromoacetyl-benzonitrile

21. Unii-e6t2np32gc

22. Schembl250688

23. A-bromo-4'-cyano-acetophenone

24. 4-(bromoacetyl)benzonitrile #

25. 2-bromo-4'-cyano-acetophenone

26. 4-(2-bromoacetyl)-benzonitrile

27. The Intermideate Of Isavuconazole

28. Dtxsid00173920

29. Am835

30. Zinc166064

31. 2-bromo-1-(4-cyanophenyl)ethanone

32. Act00938

33. Bcp10300

34. Cs-m3110

35. Str07969

36. Bdbm50347519

37. Ck2151

38. Nsc157569

39. Stk279014

40. 2-bromo-1-(4-cyanophenyl)-ethanone

41. 2-bromo-4'-cyanoacetophenone, 96%

42. 2-bromo-4-cyano Acetophenone

43. 4-(2-bromoacetyl)benzonitrile-[d4]

44. Akos000117765

45. Upcmld0enat5695579:001

46. Ac-31070

47. Bp-13004

48. Db-045087

49. Ft-0611444

50. En300-13898

51. J-013010

52. 2-bromo-4 Inverted Exclamation Marka-cyanoacetophenone

53. F0001-0711

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₆BrNO
Molecular Weight	224.05 g/mol
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	222.96328 g/mol
Monoisotopic Mass	222.96328 g/mol
Topological Polar Surface Area	40.9 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	210
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