tris(1,1,1,3,3,3-hexafluoropropan-2-yl) phosphite

• ChemBase ID: 96827
• Molecular Formular: C9H3F18O3P
• Molecular Mass: 532.0633386
• Monoisotopic Mass: 531.95323855
• SMILES: P(OC(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)OP(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F)(F)F
• InChI: InChI=1S/C9H3F18O3P/c10-4(11,12)1(5(13,14)15)28-31(29-2(6(16,17)18)7(19,20)21)30-3(8(22,23)24)9(25,26)27/h1-3H
• InChIKey: MJOVEPJSFHDSOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(1,1,1,3,3,3-hexafluoropropan-2-yl) phosphite
• IUPAC Traditional name: tris(1,1,1,3,3,3-hexafluoropropan-2-yl) phosphite
• Synonyms: Tris(2H-perfluoro-2-propyl) phosphite; Tris(1,1,1,3,3,3-hexafluoro-2-propyl) phosphite; Tris[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] phosphite; Tris(1,1,1,3,3,3-hexafluoro-2-propyl) phosphite; 三(2H-全氟-2-丙基)亚磷酸酯; 三(1,1,1,3,3,3-六氟-2-丙基)亚磷酸

Database IDs

• CAS Number: 66470-81-3
• MDL Number: MFCD00192561
• Beilstein Number: 2315565
• PubChem SID: 24865342; 162083473
• PubChem CID: 333376

CALCULATED PROPERTIES

• Acid pKa: 12.549891
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.9677
• LogD (pH = 7.4): 6.967697
• Log P: 6.9677
• Molar Refractivity: 59.6879 cm^3
• Polarizability: 22.822989 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 130 °C(lit.); 74-75°C
• Density: 1.69 g/mL at 25 °C(lit.)
• Refractive Index: 1.3098; n20/D 1.300(lit.)

Safety Information

• 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: 98%
• Linear Formula: [(CF3)2CHO]3P

DETAILS

Sigma Aldrich - 405957

Packaging
1 g in glass bottle