CAS 5891-21-4

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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

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 Formula	C₅H₉ClO
Molecular Weight	120.58 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	120.0341926 g/mol
Monoisotopic Mass	120.0341926 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	61.1
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