methyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate

• ChemBase ID: 93447
• Molecular Formular: C7H9F6O5P
• Molecular Mass: 318.1075402
• Monoisotopic Mass: 318.00917934
• SMILES: P(=O)(CC(=O)OC)(OCC(F)(F)F)OCC(F)(F)F
• Canonical SMILES: COC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F
• InChI: 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
• InChIKey: PVSJXEDBEXYLML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate
• IUPAC Traditional name: methyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate
• Synonyms: Bis(2,2,2-trifluoroethyl)(methoxycarbonylmethyl)phosphonate 95%; Bis(2,2,2-trifluoroethyl) (methoxycarbonylmethyl)phosphonate; Methyl P,P-bis(2,2,2-trifluoroethyl)phosphonoacetate; 双(2,2,2-三氟乙基)(甲氧羰基甲基)膦酸酯; O,O'-双(2,2,2-三氟乙基)磷乙酸甲酯

Database IDs

• CAS Number: 88738-78-7
• MDL Number: MFCD00009901
• Beilstein Number: 3594044
• PubChem SID: 162080132; 24856576
• PubChem CID: 184894

CALCULATED PROPERTIES

• Acid pKa: 18.70374
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4716614
• LogD (pH = 7.4): 1.4716614
• Log P: 1.4716614
• Molar Refractivity: 48.2679 cm^3
• Polarizability: 19.075785 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C; 110 °C; 230 °F
• Density: 1.504; 1.504 g/mL at 25 °C(lit.)
• Refractive Index: 1.37; n20/D 1.370(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Linear Formula: CH3O2CCH2P(O)(OCH2CF3)2

DETAILS

Sigma Aldrich - 274259

Packaging
5 g in glass bottle
Application
Used in the synthesis of trans-hydrindanes.1