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Also known as: 5-chloropentan-2-one, 5891-21-4, 2-pentanone, 5-chloro-, 1-chloro-4-pentanone, 3-chloropropyl methyl ketone, 2-pentanone 5-chloro-
Molecular Formula
C5H9ClO
Molecular Weight
120.58  g/mol
InChI Key
XVRIEWDDMODMGA-UHFFFAOYSA-N

CAS 5891-21-4
1 2D Structure

CAS 5891-21-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
5-chloropentan-2-one
2.1.2 InChI
InChI=1S/C5H9ClO/c1-5(7)3-2-4-6/h2-4H2,1H3
2.1.3 InChI Key
XVRIEWDDMODMGA-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(=O)CCCCl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 5-chloropentan-2-one

2. 5891-21-4

3. 2-pentanone, 5-chloro-

4. 1-chloro-4-pentanone

5. 3-chloropropyl Methyl Ketone

6. 2-pentanone 5-chloro-

7. Mfcd00001008

8. 5-chloro-pentan-2-one

9. Nsc 8427

10. 1-chloro-4-oxopentane

11. Einecs 227-565-8

12. Nsc 60210

13. Ai3-08709

14. 3-acetylpropyl Chloride

15. 5-chloranylpentan-2-one

16. Methyl 3-chloropropyl Ketone

17. Schembl724425

18. Dtxsid9064053

19. Xvriewddmodmga-uhfffaoysa-

20. Nsc8427

21. Nsc-8427

22. Nsc60210

23. Zinc1586735

24. Bbl010617

25. Nsc-60210

26. Stk067503

27. Akos000121103

28. Cs-w013569

29. As-11943

30. Db-053284

31. Ft-0620282

32. 5-chloro-2-pentanone, Technical Grade, 85%

33. D77754

34. A832801

35. Q-200538

36. 5-chloro-2-pentanone, Stab. With Potassium Carbonate

37. F0001-1541

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 120.58 g/mol
Molecular Formula C5H9ClO
XLogP30.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass120.0341926 g/mol
Monoisotopic Mass120.0341926 g/mol
Topological Polar Surface Area17.1 Ų
Heavy Atom Count7
Formal Charge0
Complexity61.1
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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