CAS 42872-30-0

Chemistry, 2 End Use API, 4 Related Intermediates

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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

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 Formula	C₁₆H₁₃NO
Molecular Weight	235.28 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	235.099714038 g/mol
Monoisotopic Mass	235.099714038 g/mol
Topological Polar Surface Area	40.9 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	334
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1