CAS 515-83-3

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Also known as: 515-83-3, Chloral alcoholate, Ethanol, 2,2,2-trichloro-1-ethoxy-, Chloral semiacetal, Ethanol chloral hemiacetal, Chloral ethylalcoholate

Molecular Formula

C₄H₇Cl₃O₂

Molecular Weight

193.45 g/mol

InChI Key

DLHWKJDYXPNWAI-UHFFFAOYSA-N

FDA UNII

JU3I94Z61H

1 2D Structure

CAS 515-83-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,2,2-trichloro-1-ethoxyethanol

2.1.2 InChI

InChI=1S/C4H7Cl3O2/c1-2-9-3(8)4(5,6)7/h3,8H,2H2,1H3

2.1.3 InChI Key

DLHWKJDYXPNWAI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(C(Cl)(Cl)Cl)O

2.2 Other Identifiers

2.2.1 UNII

JU3I94Z61H

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Chloral Alcoholate

2. Chloral Semiacetal

2.3.2 Depositor-Supplied Synonyms

1. 515-83-3

2. Chloral Alcoholate

3. Ethanol, 2,2,2-trichloro-1-ethoxy-

4. Chloral Semiacetal

5. Ethanol Chloral Hemiacetal

6. Chloral Ethylalcoholate

7. Trichloroacetaldehyde Monoethylacetal

8. Chloral, Ethyl Hemiacetal

9. Ju3i94z61h

10. Nsc-8411

11. Chloralalkoholat

12. Chloralalkoholat [czech]

13. 1-ethoxy-2,2,2-trichloroethanol

14. Nsc 8411

15. Einecs 208-211-1

16. Ethanol, 1-ethoxy-2,2,2-trichloro-

17. Brn 1209355

18. Unii-ju3i94z61h

19. Wln: Gxggyqo2

20. Schembl492511

21. 2,2-trichloro-1-ethoxyethanol

22. Chloral Alcoholate [mi]

23. Dtxsid90870577

24. Nsc8411

25. 2.2.2-trichloro-1-ethoxyethanol

26. Ethanol,2,2-trichloro-1-ethoxy-

27. 2.2.2-trichloro-1-ethoxy Ethanol

28. 2,2,2-trichloro-1-ethoxy Ethanol

29. Mfcd00013668

30. Akos015918432

31. Chloral Alcoholate, (+/-)-

32. Bp-13084

33. Db-051993

34. Ft-0607725

35. Q27281702

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₄H₇Cl₃O₂
Molecular Weight	193.45 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	191.951163 g/mol
Monoisotopic Mass	191.951163 g/mol
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	80.4
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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