Dimethyl [2-Oxo-3-[3-(trifluoromethyl)phenoxy]propyl]phosphonate - ≥97% , CAS No.54094-19-8

CAS: 54094-19-8 Cat. No.: D155191 Molecular Weight: 326.21 EC Number: 807-854-0

GRADE & PURITY ≥97%

Synonyms

J-510216 | Dimethyl [2-oxo-3-[3-(trifluoromethyl)phenoxy]propyl]phosphonate | 1-dimethoxyphosphoryl-3-[3-(trifluoromethyl)phenoxy]propan-2-one | SCHEMBL187207 | MFCD09054713 | C12H14F3O5P | m-CF3C6H4OCH2COCH2PO(OMe)2 | Y10356 | A829958 | DTXSID40566796 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

J-510216 | Dimethyl [2-oxo-3-[3-(trifluoromethyl)phenoxy]propyl]phosphonate | 1-dimethoxyphosphoryl-3-[3-(trifluoromethyl)phenoxy]propan-2-one | SCHEMBL187207 | MFCD09054713 | C12H14F3O5P | m-CF3C6H4OCH2COCH2PO(OMe)2 | Y10356 | A829958 | DTXSID40566796 |

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488198786
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198786
• Canonical Smiles: COP(=O)(CC(=O)COC1=CC=CC(=C1)C(F)(F)F)OC
• IUPAC Name: 1-dimethoxyphosphoryl-3-[3-(trifluoromethyl)phenoxy]propan-2-one
• InChIKey: MBGWNNJXMYHKQO-UHFFFAOYSA-N
• 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
• Isomeric SMILES: COP(=O)(CC(=O)COC1=CC=CC(=C1)C(F)(F)F)OC
• Molecular Weight: 326.21
• Reaxy-Rn: 2339010
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2339010&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Phenoxy compounds Phenol ethers Dialkyl alkylphosphonates Alkyl aryl ethers Phosphonic acid esters Ketones Organophosphorus compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Phenoxy compound - Phenol ether - Alkyl aryl ether - Dialkyl alkylphosphonate - Phosphonic acid diester - Phosphonic acid ester - Organophosphonic acid derivative - Ketone - Ether - Organic oxygen compound - Organooxygen compound - Organofluoride - Organophosphorus compound - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Refractive Index: 1.48
• Flash Point(°C): 183 °C
• Molecular Weight: 326.200 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 326.053 Da
• Monoisotopic Mass: 326.053 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 391.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1