CAS 4640-67-9

Chemistry, 1 End Use API, 4 Related Intermediates

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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

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

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CAS Number

4640-67-9

End Use API

Blonanserin

About the Company

CRL’ is a nascent yet dynamically growing centre for metallurgical operation, Process synthesis, Resear...

CRL’ is a nascent yet dynamically growing centre for metallurgical operation, Process synthesis, Research & Development and Manufacturing hub. We form a part of the group company specializing in API sales and marketing and analytical services. At Cube Research Laboratories our array of activities includes Metal recovery, separation, Manufacturing of Intermediates, Synthesis of Impurities, Key raw materials, catalyst synthesis and Specialty chemicals. We offer intermediates and impurities from a standard list as well as custom synthesize them for our clients, maintaining confidentiality.

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