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2D Structure
Also known as: 105-48-6, Chloroacetic acid isopropyl ester, Acetic acid, chloro-, 1-methylethyl ester, Propan-2-yl 2-chloroacetate, Isopropyl 2-chloroacetate, Acetic acid, chloro-, isopropyl ester
Molecular Formula
C5H9ClO2
Molecular Weight
136.58  g/mol
InChI Key
VODRWDBLLGYRJT-UHFFFAOYSA-N
FDA UNII
VNJ65NL2TF

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
propan-2-yl 2-chloroacetate
2.1.2 InChI
InChI=1S/C5H9ClO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3
2.1.3 InChI Key
VODRWDBLLGYRJT-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)OC(=O)CCl
2.2 Other Identifiers
2.2.1 UNII
VNJ65NL2TF
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 105-48-6

2. Chloroacetic Acid Isopropyl Ester

3. Acetic Acid, Chloro-, 1-methylethyl Ester

4. Propan-2-yl 2-chloroacetate

5. Isopropyl 2-chloroacetate

6. Acetic Acid, Chloro-, Isopropyl Ester

7. Clch2c(o)och(ch3)2

8. Vnj65nl2tf

9. Acetic Acid, 2-chloro-, 1-methylethyl Ester

10. Monochloroacetic Acid Isopropyl Ester

11. Nsc-27789

12. Iso-propyl Chloroacetate

13. Ccris 7748

14. Einecs 203-301-7

15. Nsc 27789

16. Un2947

17. Ai3-39184

18. Chloroacetic Acid, 1-methyl Ester

19. Isopropyl=chloroacetate

20. Unii-vnj65nl2tf

21. Schembl136589

22. Dtxsid6059316

23. Vodrwdbllgyrjt-uhfffaoysa-

24. Chloro-acetic Acid Isopropyl Ester

25. Nsc27789

26. Zinc1641625

27. Mfcd00040410

28. Akos000268764

29. Chloroacetic Acid, 1-methylethyl Ester

30. Un 2947

31. Ls-13055

32. Ft-0656095

33. Isopropyl Chloroacetate [un2947] [flammable Liquid]

34. Q63395455

35. F8889-3074

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 136.58 g/mol
Molecular Formula C5H9ClO2
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass136.0291072 g/mol
Monoisotopic Mass136.0291072 g/mol
Topological Polar Surface Area26.3 Ų
Heavy Atom Count8
Formal Charge0
Complexity80.5
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1