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Overview of CAS 54094-19-8

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CAS 54094-19-8
PharmaCompass
CAS 54094-19-8
Also known as: 54094-19-8, Dimethyl (2-oxo-3-(3-(trifluoromethyl)phenoxy)propyl)phosphonate, Dimethyl [2-oxo-3-[3-(trifluoromethyl)phenoxy]propyl]phosphonate, Dimethyl {2-oxo-3-[3-(trifluoromethyl)phenoxy]propyl}phosphonate, Pc0832, Ak160814
Molecular Formula
C12H14F3O5P
Molecular Weight
326.208  g/mol
InChI Key
MBGWNNJXMYHKQO-UHFFFAOYSA-N

1 2D Structure

CAS 54094-19-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-dimethoxyphosphoryl-3-[3-(trifluoromethyl)phenoxy]propan-2-one
2.1.2 InChI
InChI=1S/C12H14F3O5P/c1-18-21(17,19-2)8-10(16)7-20-11-5-3-4-9(6-11)12(13,14)15/h3-6H,7-8H2,1-2H3
2.1.3 InChI Key
MBGWNNJXMYHKQO-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COP(=O)(CC(=O)COC1=CC=CC(=C1)C(F)(F)F)OC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 54094-19-8

2. Dimethyl (2-oxo-3-(3-(trifluoromethyl)phenoxy)propyl)phosphonate

3. Dimethyl [2-oxo-3-[3-(trifluoromethyl)phenoxy]propyl]phosphonate

4. Dimethyl {2-oxo-3-[3-(trifluoromethyl)phenoxy]propyl}phosphonate

5. Pc0832

6. Ak160814

7. 1-dimethoxyphosphoryl-3-[3-(trifluoromethyl)phenoxy]propan-2-one

8. Dimethyl 2-oxo-3-[3-(trifluoromethyl)phenoxy]propylphosphonate

9. Schembl187207

10. Dtxsid40566796

11. Zx-ap010036

12. M-cf3c6h4och2coch2po(ome)2

13. Mfcd09054713

14. Zinc16125569

15. Akos015891033

16. Ac-24764

17. Aj-68447

18. An-40622

19. Kb-86005

20. Sc-45218

21. D4397

22. St24046591

23. 094d198

24. A829958

25. Dimethyl [2-oxo-3-[3-(trifluoromethyl)phenoxy]prop

26. I01-8404

27. J-510216

28. [2-oxo-3-(3-trifluoromethyl-phenoxy)-propyl]-phosphonic

29. Dimethyl 3-[3-(trifluoromethyl)phenoxy]-2-oxopropylphosphonate

30. 1-dimethoxyphosphoryl-3-[3-(trifluoromethyl)phenoxy]-2-propanone

31. [2-oxo-3-[3-(trifluoromethyl)phenoxy]propyl]phosphonic Acid Dimethyl Ester

32. 3-(m-trifluoromethylphenoxy)-2-oxopropylphosphonic Acid Dimethyl Ester

2.3 Create Date
2007-02-09
3 Chemical and Physical Properties
Molecular Weight 326.208 g/mol
Molecular Formula C12H14F3O5P
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass326.053 g/mol
Monoisotopic Mass326.053 g/mol
Topological Polar Surface Area61.8 A^2
Heavy Atom Count21
Formal Charge0
Complexity391
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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