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Also known as: 54094-19-8, Dimethyl [2-oxo-3-[3-(trifluoromethyl)phenoxy]propyl]phosphonate, 1-dimethoxyphosphoryl-3-[3-(trifluoromethyl)phenoxy]propan-2-one, Dimethyl {2-oxo-3-[3-(trifluoromethyl)phenoxy]propyl}phosphonate, [2-oxo-3-[3-(trifluoromethyl)phenoxy]propyl]phosphonic acid dimethyl ester, Dimethyl 3-(3-(trifluoromethyl)phenoxy)-2-oxopropylphosphonate
Molecular Formula
C12H14F3O5P
Molecular Weight
326.20  g/mol
InChI Key
MBGWNNJXMYHKQO-UHFFFAOYSA-N

CAS 54094-19-8
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. 1-dimethoxyphosphoryl-3-[3-(trifluoromethyl)phenoxy]propan-2-one

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

5. [2-oxo-3-[3-(trifluoromethyl)phenoxy]propyl]phosphonic Acid Dimethyl Ester

6. Dimethyl 3-(3-(trifluoromethyl)phenoxy)-2-oxopropylphosphonate

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

8. Schembl187207

9. Dtxsid40566796

10. Amy19066

11. M-cf3c6h4och2coch2po(ome)2

12. Mfcd09054713

13. Zinc16125569

14. Akos015891033

15. Ac-24764

16. Cs-0169263

17. D4397

18. Y10356

19. 094d198

20. A829958

21. J-510216

22. 3-(m-trifluoromethylphenoxy)-2-oxopropylphosphonic Acid Dimethyl Ester

2.3 Create Date
2007-02-09
3 Chemical and Physical Properties
Molecular Weight 326.20 g/mol
Molecular Formula C12H14F3O5P
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass326.05309503 g/mol
Monoisotopic Mass326.05309503 g/mol
Topological Polar Surface Area61.8 Ų
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

BUILDING BLOCK

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