CAS 4640-67-9

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Also known as: 4640-67-9, 3-(4-fluorophenyl)-3-oxopropanenitrile, P-fluorobenzoylacetonitrile, 3-(4-fluorophenyl)-3-oxopropionitrile, 3-(4-fluoro-phenyl)-3-oxo-propionitrile, Acetonitrile, (p-fluorobenzoyl)-

Molecular Formula

C₉H₆FNO

Molecular Weight

163.15 g/mol

InChI Key

LOJBBLDAJBJVBZ-UHFFFAOYSA-N

FDA UNII

K1LTB8K2DH

1 2D Structure

CAS 4640-67-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(4-fluorophenyl)-3-oxopropanenitrile

2.1.2 InChI

InChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2

2.1.3 InChI Key

LOJBBLDAJBJVBZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C(=O)CC#N)F

2.2 Other Identifiers

2.2.1 UNII

K1LTB8K2DH

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 4640-67-9

2. 3-(4-fluorophenyl)-3-oxopropanenitrile

3. P-fluorobenzoylacetonitrile

4. 3-(4-fluorophenyl)-3-oxopropionitrile

5. 3-(4-fluoro-phenyl)-3-oxo-propionitrile

6. Acetonitrile, (p-fluorobenzoyl)-

7. K1ltb8k2dh

8. 3-oxo-3-(4-fluorophenyl)propanenitrile

9. Benzenepropanenitrile, 4-fluoro-beta-oxo-

10. Mfcd00662062

11. Unii-k1ltb8k2dh

12. Alpha-cyano-4-fluoroacetophenone

13. 4'-fluorobenzoylacetonitrile

14. 4-fluoro-benzoylacetonitrile

15. (p-fluorobenzoyl)acetonitrile

16. (4-fluorobenzoyl)acetonitrile

17. 4-fluoro Benzoyl Acetonitrile

18. Schembl133680

19. Chembl3251049

20. Dtxsid30382482

21. 4-fluorobenzoylacetonitrile, 97%

22. Hms1741h18

23. Bcp16716

24. Cs-b0665

25. Zinc2566993

26. Am1017

27. Bbl038588

28. Ck2043

29. Stk312286

30. Akos000206981

31. Ps-8749

32. 3-(4-fluorophenyl)-3-oxopropanenitrile;

33. Ac-24566

34. Sy023307

35. .alpha.-cyano-4-fluoroacetophenone

36. Db-013309

37. C3262

38. F0987

39. Ft-0604212

40. En300-14827

41. 640f679

42. Benzenepropanenitrile, 4-fluoro-.beta.-oxo-

43. Q27281825

44. Z108566720

2.4 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₉H₆FNO
Molecular Weight	163.15 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	163.043341977 g/mol
Monoisotopic Mass	163.043341977 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