CAS 54094-19-8

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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

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 Formula	C₁₂H₁₄F₃O₅P
Molecular Weight	326.20 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	326.05309503 g/mol
Monoisotopic Mass	326.05309503 g/mol
Topological Polar Surface Area	61.8 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	391
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