Bis(2,2,2-trifluoroethyl) (Methoxycarbonylmethyl)phosphonate - ≥95%(GC) , CAS No.88738-78-7

CAS: 88738-78-7 Cat. No.: B152575 Molecular Weight: 318.11 Beilstein Registry Number: 3594040 EC Number: 629-171-5

GRADE & PURITY ≥95%(GC)

Synonyms

DTXSID60237279 | 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid | methyl{bis[(2,2,2-trifluoroethyl)oxy]phosphoryl}acetate | FT-0622979 | MFCD00009901 | NSC634137 | NSC-634137 | BBL102487 | methyl

Storage

Room temperature

Shipped In

Normal

Overview

Used in the synthesis of trans-hydrindanes.

Specifications

Synonyms

DTXSID60237279 | 5-amino-1-cyclopropyl-7-[(3R, 5S)-3, 5-dimethylpiperazin-1-yl]-6, 8-difluoro-4-oxoquinoline-3-carboxylic acid | methyl{bis[(2, 2, 2-trifluoroethyl)oxy]phosphoryl}acetate | FT-0622979 | MFCD00009901 | NSC634137 | NSC-634137 | BBL102487 | methyl

Specifications & Purity

≥95%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 488188537
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188537
• Canonical Smiles: COC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F
• IUPAC Name: methyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate
• InChIKey: PVSJXEDBEXYLML-UHFFFAOYSA-N
• INCHI: 1S/C7H9F6O5P/c1-16-5(14)2-19(15,17-3-6(8,9)10)18-4-7(11,12)13/h2-4H2,1H3
• Isomeric SMILES: COC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F
• WGK Germany: 3
• Molecular Weight: 318.11
• Beilstein: 3594040
• Reaxy-Rn: 3594044
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3594044&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphonic acids and derivatives
      • Subclass Phosphonic acid diesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphonic acids and derivatives
• Subclass: Phosphonic acid diesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Dialkyl alkylphosphonates
• Alternative Parents: Phosphonic acid esters Methyl esters Monocarboxylic acids and derivatives Organopnictogen compounds Organophosphorus compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dialkyl alkylphosphonate - Phosphonic acid ester - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl fluoride - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Alkyl halide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkyl alkylphosphonates. These are compounds containing a phosphonic acid that is diesterified with alkyl groups, and the phosphorus atom is also directly attached to an alkyl group.
• 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

• Sensitivity: Air Sensitive
• Refractive Index: 1.37
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Molecular Weight: 318.110 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 318.009 Da
• Monoisotopic Mass: 318.009 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 329.000
• 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