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Also known as: 1443-80-7, 4'-cyanoacetophenone, Benzonitrile, 4-acetyl-, P-cyanoacetophenone, 4-cyanoacetophenone, P-acetylbenzonitrile
Molecular Formula
C9H7NO
Molecular Weight
145.16  g/mol
InChI Key
NLPHXWGWBKZSJC-UHFFFAOYSA-N

CAS 1443-80-7
1 2D Structure

CAS 1443-80-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-acetylbenzonitrile
2.1.2 InChI
InChI=1S/C9H7NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,1H3
2.1.3 InChI Key
NLPHXWGWBKZSJC-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(=O)C1=CC=C(C=C1)C#N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1443-80-7

2. 4'-cyanoacetophenone

3. Benzonitrile, 4-acetyl-

4. P-cyanoacetophenone

5. 4-cyanoacetophenone

6. P-acetylbenzonitrile

7. 4-acetyl-benzonitrile

8. Benzonitrile, P-acetyl-

9. Mfcd00001825

10. 4-cyanophenyl Methyl Ketone

11. 4-acetylbenznitrile

12. Paracyanoacetophenone

13. Einecs 215-885-0

14. Para-cyanoacetophenone

15. 4-cyano Acetophenone

16. 4-acetyl Benzonitrile

17. 1-acetyl-4-benzonitrile

18. P-cyanoacetophenone-[d4]

19. 4-acetylbenzonitrile, 99%

20. Schembl163209

21. Chembl255115

22. Dtxsid10162668

23. Zinc167039

24. Act08047

25. Str03197

26. Stk063185

27. Akos000118782

28. Am84403

29. Cs-w001929

30. Ac-26106

31. Sy012989

32. Db-011334

33. Ft-0618294

34. A21002

35. Ae-562/40237167

36. W-108156

37. Q63398019

38. F1905-7162

39. 4'-cyanoacetophenonele;paracyanoacetophenone;benzonitrile,4-acetyl-

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 145.16 g/mol
Molecular Formula C9H7NO
XLogP31.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass145.052763847 g/mol
Monoisotopic Mass145.052763847 g/mol
Topological Polar Surface Area40.9 Ų
Heavy Atom Count11
Formal Charge0
Complexity193
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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