diethyl (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphonate

• ChemBase ID: 98138
• Molecular Formular: C12H14F13O3P
• Molecular Mass: 484.1907626
• Monoisotopic Mass: 484.0472978
• SMILES: P(=O)(CCC(F)(F)C(F)(C(F)(F)C(C(C(F)(F)F)(F)F)(F)F)F)(OCC)OCC
• Canonical SMILES: CCOP(=O)(OCC)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12H14F13O3P/c1-3-27-29(26,28-4-2)6-5-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3-6H2,1-2H3
• InChIKey: YPQKUXRTMVAZPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphonate
• IUPAC Traditional name: diethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonate
• Synonyms: Diethyl (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-yl)phosphonate; Diethyl (1H,1H,2H,2H-tridecafluorooct-1-yl)phosphonate

Database IDs

• CAS Number: 350608-55-8
• PubChem SID: 162084599
• PubChem CID: 11070933

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.517813
• LogD (pH = 7.4): 5.517813
• Log P: 5.517813
• Molar Refractivity: 69.0055 cm^3
• Polarizability: 26.930082 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold