tris(2,2,2-trifluoroethyl) phosphite

• ChemBase ID: 150668
• Molecular Formular: C6H6F9O3P
• Molecular Mass: 328.0694298
• Monoisotopic Mass: 327.99108466
• SMILES: C(C(F)(F)F)OP(OCC(F)(F)F)OCC(F)(F)F
• Canonical SMILES: FC(COP(OCC(F)(F)F)OCC(F)(F)F)(F)F
• InChI: InChI=1S/C6H6F9O3P/c7-4(8,9)1-16-19(17-2-5(10,11)12)18-3-6(13,14)15/h1-3H2
• InChIKey: CBIQXUBDNNXYJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(2,2,2-trifluoroethyl) phosphite
• IUPAC Traditional name: tris(2,2,2-trifluoroethyl) phosphite
• Synonyms: Tris(2,2,2-trifluoroethyl) phosphite; 三(2,2,2-三氟乙烷基)亚磷酸盐

Database IDs

• CAS Number: 370-69-4
• MDL Number: MFCD00009902
• Beilstein Number: 1714041
• PubChem SID: 162244829; 24889749; 24856417
• PubChem CID: 136203

CALCULATED PROPERTIES

• Acid pKa: 19.337412
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8309
• LogD (pH = 7.4): 3.8309
• Log P: 3.8309
• Molar Refractivity: 44.327 cm^3
• Polarizability: 16.6561 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-131 °C/743 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.487 g/mL at 25 °C(lit.); 1.508 g/mL
• Refractive Index: n20/D 1.324(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: ≥98.0% (GC); 99%
• Grade: purum
• Linear Formula: (CF3CH2O)3P

DETAILS

Sigma Aldrich - 270954

Packaging
25, 100 g in poly bottle