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CAS 5891-21-4 manufacturers and suppliers on PharmaCompass

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CAS 5891-21-4
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 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
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