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

• ChemBase ID: 150945
• Molecular Formular: C8H11F6O5P
• Molecular Mass: 332.1341202
• Monoisotopic Mass: 332.0248294
• SMILES: CCOC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F
• Canonical SMILES: CCOC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C8H11F6O5P/c1-2-17-6(15)3-20(16,18-4-7(9,10)11)19-5-8(12,13)14/h2-5H2,1H3
• InChIKey: HBYHPBCAZBLFTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate
• IUPAC Traditional name: ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate
• Synonyms: Ethyl [bis(2,2,2-trifluoroethoxy)phosphinyl]acetate; Ethyl 2-(bis(2,2,2-trifluoroethoxy)phosphoryl)acetate; [双(2,2,2-三氟乙氧基)氧膦基]乙酸乙酯

Database IDs

• CAS Number: 124755-24-4
• MDL Number: MFCD01318337
• PubChem SID: 24881592; 162245104
• PubChem CID: 11759356

CALCULATED PROPERTIES

• Acid pKa: 18.44598
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8214455
• LogD (pH = 7.4): 1.8214455
• Log P: 1.8214455
• Molar Refractivity: 53.0165 cm^3
• Polarizability: 20.783533 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 249-250 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.403 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.3730(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: 95+%; 97%
• Empirical Formula (Hill Notation): C8H11F6O5P

DETAILS

Sigma Aldrich - 595578

Packaging
5, 10 g in glass bottle