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2D Structure
Also known as: 507-40-4, Hypochlorous acid tert-butyl ester, T-butyl hypochlorite, Hypochlorous acid, 1,1-dimethylethyl ester, Tert-butylhypochlorite, Ls2jti16jz
Molecular Formula
C4H9ClO
Molecular Weight
108.57  g/mol
InChI Key
IXZDIALLLMRYOU-UHFFFAOYSA-N
FDA UNII
LS2JTI16JZ

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
tert-butyl hypochlorite
2.1.2 InChI
InChI=1S/C4H9ClO/c1-4(2,3)6-5/h1-3H3
2.1.3 InChI Key
IXZDIALLLMRYOU-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)(C)OCl
2.2 Other Identifiers
2.2.1 UNII
LS2JTI16JZ
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 507-40-4

2. Hypochlorous Acid Tert-butyl Ester

3. T-butyl Hypochlorite

4. Hypochlorous Acid, 1,1-dimethylethyl Ester

5. Tert-butylhypochlorite

6. Ls2jti16jz

7. Unii-ls2jti16jz

8. T-butoxy Chloro

9. T-butoxychloride

10. Tbuocl

11. T-butyloxychloride

12. T-butylhypochlorite

13. T-buocl

14. Einecs 208-072-7

15. T-butyl Hypochloride

16. Un3255

17. Tert.butylhypochlorite

18. Tertbutyl Hypochlorite

19. Tert-butyl Hypoclorite

20. Tert. Butyloxychloride

21. Tertiary Butoxychloride

22. Tert-butyl Hypochloride

23. Tert.butyl Hypochlorite

24. Tertiary Butoxy Chloride

25. C4h9ocl

26. Hypochlorous Acid,1,1-dimethylethyl Ester

27. Tert. Butyl Hypochlorite

28. Tert.-butyl-hypochlorite

29. Tert.-butyl Hypochlorite

30. Tertiary Butyl Hypochloride

31. (ch3)3cocl

32. Schembl104655

33. Dtxsid3074941

34. Zinc2384749

35. Tert-butyl Hypochlorite [mi]

36. Akos015850821

37. Ft-0670247

38. H0362

39. Q2734192

40. Tert-butyl Hypochlorite [un3255] [spontaneously Combustible]

2.4 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 108.57 g/mol
Molecular Formula C4H9ClO
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass108.0341926 g/mol
Monoisotopic Mass108.0341926 g/mol
Topological Polar Surface Area9.2 Ų
Heavy Atom Count6
Formal Charge0
Complexity37.3
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1