tris(2,2,2-trifluoroethyl) phosphate

• ChemBase ID: 94966
• Molecular Formular: C6H6F9O4P
• Molecular Mass: 344.0688298
• Monoisotopic Mass: 343.98599928
• SMILES: P(=O)(OCC(F)(F)F)(OCC(F)(F)F)OCC(F)(F)F
• Canonical SMILES: FC(COP(=O)(OCC(F)(F)F)OCC(F)(F)F)(F)F
• InChI: InChI=1S/C6H6F9O4P/c7-4(8,9)1-17-20(16,18-2-5(10,11)12)19-3-6(13,14)15/h1-3H2
• InChIKey: ZMQDTYVODWKHNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(2,2,2-trifluoroethyl) phosphate
• IUPAC Traditional name: tris(2,2,2-trifluoroethyl) phosphate
• Synonyms: Tris(2,2,2-trifluoroethyl) phosphate

Database IDs

• CAS Number: 358-63-4
• MDL Number: MFCD00233117
• PubChem SID: 162081618
• PubChem CID: 303454

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.979067
• LogD (pH = 7.4): 2.979067
• Log P: 2.979067
• Molar Refractivity: 44.4491 cm^3
• Polarizability: 17.393328 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -20°C
• Boiling Point: 83-86°C/11mm
• Density: 1.5941
• Refractive Index: 1.32

Safety Information

• Storage Warning: Harmful/Irritant