Isopropyl Chloroacetate

Synopsis, Chemistry

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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

Isopropyl Chloroacetate

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 Formula	C₅H₉ClO₂
Molecular Weight	136.58 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	136.0291072 g/mol
Monoisotopic Mass	136.0291072 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	80.5
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