bis(2,2,2-trifluoroethyl) ethylphosphonate

• ChemBase ID: 162430
• Molecular Formular: C6H9F6O3P
• Molecular Mass: 274.0980402
• Monoisotopic Mass: 274.0193501
• SMILES: P(=O)(OCC(F)(F)F)(OCC(F)(F)F)CC
• Canonical SMILES: CCP(=O)(OCC(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C6H9F6O3P/c1-2-16(13,14-3-5(7,8)9)15-4-6(10,11)12/h2-4H2,1H3
• InChIKey: LIKKZVFVRKNSHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,2,2-trifluoroethyl) ethylphosphonate
• IUPAC Traditional name: bis(2,2,2-trifluoroethyl) ethylphosphonate
• Synonyms: Ethyl-phosphonic Acid Bis(2,2,2-trifluoroethyl) Ester; Bis-trifluoromethyl Ethylphosphonate

Database IDs

• CAS Number: 650-16-8
• PubChem SID: 162256565
• PubChem CID: 4574247

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1584885
• LogD (pH = 7.4): 2.1584885
• Log P: 2.1584885
• Molar Refractivity: 41.9152 cm^3
• Polarizability: 16.26579 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Light Yellow Liquid