CAS 54094-19-8

Chemistry, 2 End Use API, 7 Related Intermediates

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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

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Guangdong Raffles PharmaTech Co Ltd

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CAS Number

54094-19-8

Intermediate Name

Dimethyl[2-oxo-3-[3-(trifluoromethy...

About the Company

Established in August 2011, Raffles PharmaTech is a high-tech enterprise that focus on development, manuf...

Established in August 2011, Raffles PharmaTech is a high-tech enterprise that focus on development, manufacturing and sales of high-value added active pharmaceutical ingredients and intermediates. We are specialized in applying organic catalysts into the process development to lower cost, and to provide cost-effective product and service to customers. With our strong R&D capability and our proprietary organic catalysts, we provide low cost and high quality active pharmaceutical ingredients and intermediates to pharmaceutical companies. We also provide world standard process development, custom synthesis and manufacturing service.

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Shenzhen HwaGen Pharmaceutical

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CAS Number

54094-19-8

Intermediate Name

Dimethyl[2-oxo-3-[3-(trifluoromethy...

About the Company

Shenzhen HwaGen Pharmaceutical Co., Ltd. (HwaGen Pharma) was founded in December of 2015 under the leader...

Shenzhen HwaGen Pharmaceutical Co., Ltd. (HwaGen Pharma) was founded in December of 2015 under the leadership of a “National 1000 Talents Program” expert. By leveraging its core competency in chiral synthesis, enzymatic catalysis and continuous flow micro reactor, HwaGen Pharmaceutical is dedicated to development and manufacturing of specialty and niche intermediates and APIs covering various therapeutic areas including oncology, antiviral and respiratory, delivering high value-added and affordable products for global pharmaceutical industry. Equipments for Analysis & Test include Tabletop NMR, LC-MS, GC, HPLC etc.

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