CAS 5465-65-6

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Also known as: 5465-65-6, 1-(4-chloro-3-nitrophenyl)ethanone, 4-chloro-3-nitroacetophenone, Ethanone, 1-(4-chloro-3-nitrophenyl)-, 1-(4-chloro-3-nitrophenyl)ethan-1-one, Acetophenone, 4'-chloro-3'-nitro-

Molecular Formula

C₈H₆ClNO₃

Molecular Weight

199.59 g/mol

InChI Key

YEVPHFIFGUWSMG-UHFFFAOYSA-N

FDA UNII

GKV85F2ZXL

1 2D Structure

CAS 5465-65-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-chloro-3-nitrophenyl)ethanone

2.1.2 InChI

InChI=1S/C8H6ClNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,1H3

2.1.3 InChI Key

YEVPHFIFGUWSMG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)C1=CC(=C(C=C1)Cl)[N+](=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

GKV85F2ZXL

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 5465-65-6

2. 1-(4-chloro-3-nitrophenyl)ethanone

3. 4-chloro-3-nitroacetophenone

4. Ethanone, 1-(4-chloro-3-nitrophenyl)-

5. 1-(4-chloro-3-nitrophenyl)ethan-1-one

6. Acetophenone, 4'-chloro-3'-nitro-

7. Mfcd00007083

8. Gkv85f2zxl

9. 2-chloro-5-acetylnitrobenzene

10. Nsc-25820

11. 4//'-chloro-3//'-nitroacetophenone

12. 1-{4-chloro-3-nitrophenyl}ethanone

13. Einecs 226-769-4

14. Unii-gkv85f2zxl

15. 4-chloro-3'-nitroacetophenone

16. 3'-nitro-4'-chloro Acetophenone

17. 1-acetyl-4-chloro-3-nitrobenzene

18. Nsc25820

19. 4-chloro-3-nitro Acetophenone

20. 3-nitro-4-chloroacetophenone

21. 4-chloro-3-nitriacetophenone

22. Schembl239454

23. Dtxsid0022228

24. Yevphfifguwsmg-uhfffaoysa-

25. Zinc155344

26. 4\'-chloro-3\'-nitroacetophenone

27. Act08115

28. Str00550

29. Nsc 25820

30. Stk359212

31. Akos000119814

32. Ac-3636

33. Am62027

34. Cs-w010500

35. 1-(4-chloro-3-nitrophenyl)ethanone #

36. 3'-nitro-4'-chloroacetophenone

37. 4'-chloro-3'-nitroacetophenone, 99%

38. 1-(4-chloro-3-nitrophenyl)-1-ethanone

39. 4-acetyl-1-chloro-2-nitrobenzene

40. Sy018284

41. Db-052625

42. A7932

43. Ft-0618077

44. I12068

45. Ah-034/32829032

46. Q27279151

47. 4 Inverted Exclamation Mark -chloro-3 Inverted Exclamation Mark -nitroacetophenone

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₆ClNO₃
Molecular Weight	199.59 g/mol
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	199.0036207 g/mol
Monoisotopic Mass	199.0036207 g/mol
Topological Polar Surface Area	62.9 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	226
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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