4CH-013280

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CHEMISTRY

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1 End Use APIs
1 Related Intermediates

Chemistry

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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

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 Formula	C₉H₇NO
Molecular Weight	145.16 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	145.052763847 g/mol
Monoisotopic Mass	145.052763847 g/mol
Topological Polar Surface Area	40.9 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	193
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