CAS 51076-95-0

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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

CAS 51076-95-0

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 Formula	C₈H₁₇ClO₃
Molecular Weight	196.67 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	196.0866221 g/mol
Monoisotopic Mass	196.0866221 g/mol
Topological Polar Surface Area	27.7 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	91.5
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

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