Arran Chemical Company

CAS 5891-21-4

Chemistry, 1 End Use API, 20 Related Intermediates

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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

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CAS Number

25333-42-0

End Use API

Arran is an independent fine chemical company located near Athlone, Ireland. Our range of pharmaceutical ...

Arran is an independent fine chemical company located near Athlone, Ireland. Our range of pharmaceutical intermediates includes alkylamines and hydrochlorides, Grignard-based chemistry, mandelic acid, diaminocyclohexane and benzhydrylamine derivatives, and an extensive range of chiral reagents and synthons. Our manufacturing programme includes chiral amines, aminoalcohols, ligands and catalysts for asymmetric synthesis, organometallic and low temperature chemistry, and we offer process development services based on a wide range of technology.Arran is certified to ISO9001:2008 and ISO140001:2004 Standards.

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