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2D Structure
Also known as: 51076-95-0, Triethyl orthochloroacetate, 2-chloro-1,1,1-triethoxy ethane, Ethane, 2-chloro-1,1,1-triethoxy-, 2-chloro-1,1,1-triethoxy-ethane, Nsc203073
Molecular Formula
C8H17ClO3
Molecular Weight
196.67  g/mol
InChI Key
URFKLQSFBXBOQU-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-chloro-1,1,1-triethoxyethane
2.1.2 InChI
InChI=1S/C8H17ClO3/c1-4-10-8(7-9,11-5-2)12-6-3/h4-7H2,1-3H3
2.1.3 InChI Key
URFKLQSFBXBOQU-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(CCl)(OCC)OCC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 51076-95-0

2. Triethyl Orthochloroacetate

3. 2-chloro-1,1,1-triethoxy Ethane

4. Ethane, 2-chloro-1,1,1-triethoxy-

5. 2-chloro-1,1,1-triethoxy-ethane

6. Nsc203073

7. Orthochloroacetic Acid Triethyl Ester

8. Ec 628-654-8

9. Triethyl 2-chloroorthoacetate

10. Schembl485856

11. Dtxsid50308321

12. Albb-018211

13. Zinc1737472

14. 2-chloro-1, 1,1-triethoxy-ethane

15. Mfcd00142889

16. 2-chloranyl-1,1,1-triethoxy-ethane

17. Akos005070911

18. Nsc 203073

19. Nsc-203073

20. 2-chloro-1,1,1-triethoxyethane, 97%

21. Amy202100092

22. Db-127672

23. C1288

24. Cs-0204247

25. Ft-0680531

26. T70982

27. 076c950

28. 6x-0700

29. A828429

30. A936618

31. J-508589

32. Triethyl 2-chloroorthoacetate, Purum, >=98.0% (gc)

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 196.67 g/mol
Molecular Formula C8H17ClO3
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass196.0866221 g/mol
Monoisotopic Mass196.0866221 g/mol
Topological Polar Surface Area27.7 Ų
Heavy Atom Count12
Formal Charge0
Complexity91.5
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1