4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl 2-methylprop-2-enoate

• ChemBase ID: 98791
• Molecular Formular: C16H11F19O3
• Molecular Mass: 612.2264008
• Monoisotopic Mass: 612.04048039
• SMILES: FC(C(F)(C(F)(F)C(F)(F)C(C(CC(COC(=O)C(=C)C)O)(F)F)(F)F)F)(F)C(C(F)(F)F)(F)C(F)(F)F
• Canonical SMILES: OC(CC(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COC(=O)C(=C)C
• InChI: InChI=1S/C16H11F19O3/c1-5(2)7(37)38-4-6(36)3-8(17,18)10(20,21)12(24,25)14(28,29)13(26,27)11(22,23)9(19,15(30,31)32)16(33,34)35/h6,36H,1,3-4H2,2H3
• InChIKey: WNVNMSONKCMAPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl 2-methylprop-2-enoate
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl 2-methylprop-2-enoate
• Synonyms: 3-(Perfluoro-7-methyloctyl)-2-hydroxypropyl methacrylate 97%

Database IDs

• CAS Number: 88752-37-8
• MDL Number: MFCD00236101
• PubChem SID: 162085156
• PubChem CID: 2776235

CALCULATED PROPERTIES

• Acid pKa: 14.23213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.246268
• LogD (pH = 7.4): 7.246268
• Log P: 7.246268
• Molar Refractivity: 79.9001 cm^3
• Polarizability: 30.844893 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Flammable/Keep Cold

DETAILS

Apollo Scientific Ltd - PC6122BJ

Isomeric mixture