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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

CAS 507-40-4
1 2D Structure

CAS 507-40-4

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

BUILDING BLOCK

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