bis(2,2,2-trifluoroethyl) phosphonate

• ChemBase ID: 150634
• Molecular Formular: C4H5F6O3P
• Molecular Mass: 246.0448802
• Monoisotopic Mass: 245.98804997
• SMILES: C(C(F)(F)F)OP(=O)OCC(F)(F)F
• Canonical SMILES: FC(COP(=O)OCC(F)(F)F)(F)F
• InChI: InChI=1S/C4H5F6O3P/c5-3(6,7)1-12-14(11)13-2-4(8,9)10/h14H,1-2H2
• InChIKey: NYQKUVUXMIHXEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,2,2-trifluoroethyl) phosphonate
• IUPAC Traditional name: bis(2,2,2-trifluoroethyl) phosphonate
• Synonyms: Phosphonic acid bis(2,2,2-trifluoroethyl) ester; Bis(2,2,2-trifluoroethyl) phosphite; 膦酸双(2,2,2-三氟乙基)酯; 双(2,2,2-三氟乙基)亚磷酸酯

Database IDs

• CAS Number: 92466-70-1
• MDL Number: MFCD00063314
• PubChem SID: 24860887; 162244795
• PubChem CID: 6386648

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.956
• LogD (pH = 7.4): 1.956
• Log P: 1.956
• Molar Refractivity: 32.4369 cm^3
• Polarizability: 12.9122925 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 43-44 °C/2 mmHg(lit.)
• Flash Point: 168.8 °F; 76 °C
• Density: 1.545 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.332(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-28-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: (CF3CH2O)2P(O)H

DETAILS

Sigma Aldrich - 340995

Packaging
5, 25 g in glass bottle