CAS 107-59-5

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Also known as: 107-59-5, Tert-butyl 2-chloroacetate, Chloroacetic acid tert-butyl ester, Acetic acid, chloro-, 1,1-dimethylethyl ester, T-butyl chloroacetate, Acetic acid, chloro-, tert-butyl ester

Molecular Formula

C₆H₁₁ClO₂

Molecular Weight

150.60 g/mol

InChI Key

KUYMVWXKHQSIAS-UHFFFAOYSA-N

FDA UNII

05TMW98298

1 2D Structure

CAS 107-59-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl 2-chloroacetate

2.1.2 InChI

InChI=1S/C6H11ClO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3

2.1.3 InChI Key

KUYMVWXKHQSIAS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)CCl

2.2 Other Identifiers

2.2.1 UNII

05TMW98298

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 107-59-5

2. Tert-butyl 2-chloroacetate

3. Chloroacetic Acid Tert-butyl Ester

4. Acetic Acid, Chloro-, 1,1-dimethylethyl Ester

5. T-butyl Chloroacetate

6. Acetic Acid, Chloro-, Tert-butyl Ester

7. 1,1-dimethylethyl Chloroacetate

8. Chloro-acetic Acid Tert-butyl Ester

9. Nsc-87891

10. 05tmw98298

11. Einecs 203-506-1

12. Mfcd00000930

13. Nsc 87891

14. Tert-butylchloroacetate

15. Ai3-39154

16. Unii-05tmw98298

17. T-butylchloroacetate

18. T-butyl-chloroacetate

19. Chloroacetic Acid T-butyl Ester

20. Tert.butyl Chloroacetate

21. Tert.-butyl Chloroacetate

22. 2-chloroacetic Acid 1,1-dimethylethyl Ester

23. Tert-butyl Monochloroacetate

24. Chloroacetic Acid Tert-butyl

25. Clch2c(o)oc(ch3)3

26. Tert-butyl Alpha-chloroacetate

27. Schembl140252

28. Tert-butyl Chloroacetate, 97%

29. Dtxsid7059351

30. Kuymvwxkhqsias-uhfffaoysa-

31. Chloroacetic Acid-tert-butyl Ester

32. Bcp26835

33. Nsc87891

34. Zinc2015932

35. Ccg-40517

36. Stl185662

37. Tert-butyl Chloroacetate [mi]

38. Akos001358596

39. Chloroacetic Acid 1,1-dimethylethyl Ester

40. Ls-13162

41. Chloroacetic Acid, 1,1-dimethylethyl Ester

42. Db-040768

43. Ft-0623629

44. Acetic Acid, 2-chloro-, 1,1-dimethylethyl Ester

45. W-108742

46. Q27236139

47. F0001-0144

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₁ClO₂
Molecular Weight	150.60 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	150.0447573 g/mol
Monoisotopic Mass	150.0447573 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	104
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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