4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl prop-2-enoate

• ChemBase ID: 99170
• Molecular Formular: C13H9F15O3
• Molecular Mass: 498.184808
• Monoisotopic Mass: 498.03121745
• SMILES: FC(C(F)(C(C(CC(COC(=O)C=C)O)(F)F)(F)F)F)(F)C(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: C=CC(=O)OCC(CC(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)O
• InChI: InChI=1S/C13H9F15O3/c1-2-6(30)31-4-5(29)3-7(14,15)9(17,18)11(21,22)10(19,20)8(16,12(23,24)25)13(26,27)28/h2,5,29H,1,3-4H2
• InChIKey: LEAPLXCRUNAADY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl prop-2-enoate
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl prop-2-enoate
• Synonyms: 3-(Perfluoro-5-methylhexyl)-2-hydroxypropylacrylate

Database IDs

• CAS Number: 16083-75-3
• MDL Number: MFCD01319143
• PubChem SID: 162085461
• PubChem CID: 2776224

CALCULATED PROPERTIES

• Acid pKa: 14.232143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.449432
• LogD (pH = 7.4): 5.449432
• Log P: 5.449432
• Molar Refractivity: 66.207 cm^3
• Polarizability: 25.434835 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 119-121°C/2mm

Safety Information

• Storage Warning: Irritant