Product Name

  • Name

    methyl 2-{[bis(2-methylpropoxy)phosphoryl]oxy}-3,3,3-trifluoropropanoate

  • EINECS
  • CAS No. 108682-57-1
  • Density 1.204 g/cm3
  • Solubility
  • Melting Point
  • Formula C12H22F3O6P
  • Boiling Point 338.6 °C at 760 mmHg
  • Molecular Weight 350.272
  • Flash Point 158.6 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 108682-57-1 (methyl 2-{[bis(2-methylpropoxy)phosphoryl]oxy}-3,3,3-trifluoropropanoate)
  • Hazard Symbols
  • Synonyms Methyl 2-((diisobutoxyphosphoryl)oxy)-3,3,3-trifluoropropanoate
  • PSA
  • LogP

3,3,3-Trifluorolactic acid methyl ester diisobutyl phosphate Specification

This chemical is called 3,3,3-Trifluorolactic acid methyl ester diisobutyl phosphate, and its IUPAC name is methyl 2-[bis(2-methylpropoxy)phosphoryloxy]-3,3,3-trifluoropropanoate. With the molecular formula of C12H22F3O6P, its molecular weight is 350.31. The CAS registry number of this chemical is 108682-57-1.

Other characteristics of the 3,3,3-Trifluorolactic acid methyl ester diisobutyl phosphate can be summarised as followings: (1)XLogP3-AA: 3.2; (2)H-Bond Donor: 0; (3)H-Bond Acceptor: 9; (4)Rotatable Bond Count: 10; (5)Exact Mass: 350.11061; (6)MonoIsotopic Mass: 350.11061; (7)Topological Polar Surface Area: 71.1; (8)Heavy Atom Count: 22; (9)Formal Charge: 0; (10)Complexity: 381; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 0; (13)Undefined Atom StereoCenter Count: 1; (14)Defined Bond StereoCenter Count: 0; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 1; (17)Feature 3D Acceptor Count: 2; (18)Feature 3D Hydrophobe Count:2.

You can still convert the following datas into molecular structure: 
1.Canonical SMILES: CC(C)COP(=O)(OCC(C)C)OC(C(=O)OC)C(F)(F)F
2.InChI: InChI=1S/C12H22F3O6P/c1-8(2)6-19-22(17,20-7-9(3)4)21-10(11(16)18-5)12(13,14)15/h8-10H,6-7H2,1-5H3
3.InChIKey: PWBGRDQPMSIQLE-UHFFFAOYSA-N 

The toxicity data is as follows:
 

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 unreported 890mg/kg (890mg/kg)   Bioorganicheskaya Khimiya. Bioorganic Chemistry. For English translation, see SJBCD5. Vol. 13, Pg. 33, 1987.
Link to PubMed

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