4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl 2-methylprop-2-enoate

• ChemBase ID: 97438
• Molecular Formular: C15H11F17O3
• Molecular Mass: 562.2188944
• Monoisotopic Mass: 562.04367395
• SMILES: FC(C(C(C(C(C(C(C(CC(COC(=O)C(=C)C)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OC(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COC(=O)C(=C)C
• InChI: InChI=1S/C15H11F17O3/c1-5(2)7(34)35-4-6(33)3-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h6,33H,1,3-4H2,2H3
• InChIKey: DCXZWVLJCYXHDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl 2-methylprop-2-enoate
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl 2-methylprop-2-enoate
• Synonyms: 2-Hydroxy-3-(perfluorooctyl)propyl methacrylate; 3-Perfluorooctyl-2-hydroxypropyl methacrylate

Database IDs

• CAS Number: 93706-76-4
• MDL Number: MFCD01319142
• PubChem SID: 162084045
• PubChem CID: 2778333

CALCULATED PROPERTIES

• Acid pKa: 14.23213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.8072886
• LogD (pH = 7.4): 6.8072886
• Log P: 6.8072886
• Molar Refractivity: 74.958 cm^3
• Polarizability: 28.959877 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 109-111°C/0.6mm

Safety Information

• Storage Warning: Flammable/Keep Cold

DETAILS

Apollo Scientific Ltd - PC4533

Isomeric mixture