CAS 51336-95-9

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Also known as: 51336-95-9, 2-chloro-1-(3,4-difluoro-phenyl)-ethanone, 2-chloro-3',4'-difluoroacetophenone, 2-chloro-1-(3,4-difluorophenyl)ethan-1-one, 2-chloro-3,4-difluoroacetophenone, A-chloro-3,4-difluoroacetophenone

Molecular Formula

C₈H₅ClF₂O

Molecular Weight

190.57 g/mol

InChI Key

VMEDAWUIKFAFJQ-UHFFFAOYSA-N

1 2D Structure

CAS 51336-95-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-1-(3,4-difluorophenyl)ethanone

2.1.2 InChI

InChI=1S/C8H5ClF2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2

2.1.3 InChI Key

VMEDAWUIKFAFJQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1C(=O)CCl)F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 51336-95-9

2. 2-chloro-1-(3,4-difluoro-phenyl)-ethanone

3. 2-chloro-3',4'-difluoroacetophenone

4. 2-chloro-1-(3,4-difluorophenyl)ethan-1-one

5. 2-chloro-3,4-difluoroacetophenone

6. A-chloro-3,4-difluoroacetophenone

7. Mfcd03966888

8. 2-chloro-1-(3,4-difluoro-phenyl)ethanone

9. Ethanone, 2-chloro-1-(3,4-difluorophenyl)-

10. 3,4-difluorophenacyl Chloride

11. Ec 610-651-8

12. Schembl247898

13. Dtxsid40368434

14. Act12890

15. Bcp30757

16. Cl8638

17. Akos000115684

18. Ac-3612

19. Alpha-chloro-3',4'-difluoroacetophenone

20. As-19970

21. Sy018239

22. 2-chloro-1-(3,4-difluorophenyl) Ethanone

23. Db-006038

24. A7575

25. Am20040597

26. Bb 0253894

27. C3215

28. Cs-0011365

29. Ft-0650897

30. En300-01950

31. Z56891298

32. 2-chloro-1-(3,4-difluorophenyl)ethanone;2-chloro-3',4'-difluoroacetophenone

33. 2-chloro-3 Inverted Exclamation Mark ,4 Inverted Exclamation Mark -difluoroacetophenone

34. 2-chloro-3',4'-difluoroacetophenone Pound>>2-chloro-1-(3,4-difluorophenyl)ethan-1-one

2.3 Create Date

2005-07-15

3 Chemical and Physical Properties

Molecular Formula	C₈H₅ClF₂O
Molecular Weight	190.57 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	17.1
Heavy Atom Count	12
Formal Charge	0
Complexity	174
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