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Also known as: 42872-30-0, 2-(3-benzoylphenyl)propanenitrile, 2-(m-benzoylphenyl)propionitrile, 24336 r.p., 3-benzoyl-alpha-methylbenzeneacetonitrile, 3-(1-cyanoethyl)benzophenone
Molecular Formula
C16H13NO
Molecular Weight
235.28  g/mol
InChI Key
RGYOCHMZSLUCNP-UHFFFAOYSA-N
FDA UNII
T1XT2245YV

CAS 42872-30-0
1 2D Structure

CAS 42872-30-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(3-benzoylphenyl)propanenitrile
2.1.2 InChI
InChI=1S/C16H13NO/c1-12(11-17)14-8-5-9-15(10-14)16(18)13-6-3-2-4-7-13/h2-10,12H,1H3
2.1.3 InChI Key
RGYOCHMZSLUCNP-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C#N)C1=CC(=CC=C1)C(=O)C2=CC=CC=C2
2.2 Other Identifiers
2.2.1 UNII
T1XT2245YV
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 42872-30-0

2. 2-(3-benzoylphenyl)propanenitrile

3. 2-(m-benzoylphenyl)propionitrile

4. 24336 R.p.

5. 3-benzoyl-alpha-methylbenzeneacetonitrile

6. 3-(1-cyanoethyl)benzophenone

7. T1xt2245yv

8. (2rs)-2-(3-benzoylphenyl)propanenitrile

9. Benzeneacetonitrile, 3-benzoyl-.alpha.-methyl-

10. Einecs 255-982-5

11. Benzeneacetonitrile, 3-benzoyl-alpha-methyl-

12. Brn 2844731

13. Unii-t1xt2245yv

14. Ketprofen Nitrile

15. Ketoprofen Nitrile

16. Ec 255-982-5

17. Schembl687542

18. 2-(3-benzoylphenyl)propanitrile

19. Rgyochmzslucnp-uhfffaoysa-

20. Dtxsid20962752

21. Alpha-(m-benzoylphenyl)propionitrile

22. Amy11415

23. Ketoprofen Related Compound F

24. 2-(3-benzoylphenyl)propanenitrile #

25. 2-[3-(benzoyl)phenyl]propanenitrile

26. Alpha-(m-benzoylphenyl)-propionitrile

27. Mfcd00044435

28. Akos015895867

29. 3-benzoyl-alpha-methylphenylacetonitrile

30. 2-(3-benzoylphenyl)propionitrile, 95%

31. Ac-16248

32. As-15423

33. Db-050981

34. Ketoprofen Impurity F [ep Impurity]

35. B2939

36. Cs-0154987

37. Ft-0639810

38. Ft-0654153

39. D84188

40. Ketoprofen Related Compound F [usp-rs]

41. A826041

42. 2-(3-benzoylphenyl)propionitrile, (+/-)-

43. W-106256

44. Q27289555

45. 2-(3-benzoylphenyl)propanenitrile;2-(3-benzoylphenyl)propionitrile

2.4 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 235.28 g/mol
Molecular Formula C16H13NO
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass235.099714038 g/mol
Monoisotopic Mass235.099714038 g/mol
Topological Polar Surface Area40.9 Ų
Heavy Atom Count18
Formal Charge0
Complexity334
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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