4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl 2-methylprop-2-enoate

• ChemBase ID: 99094
• Molecular Formular: C13H11F13O3
• Molecular Mass: 462.2038816
• Monoisotopic Mass: 462.05006107
• SMILES: FC(F)(C(F)(F)C(C(F)(C(F)(F)CC(COC(=O)C(=C)C)O)F)(F)F)C(F)(F)F
• Canonical SMILES: OC(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COC(=O)C(=C)C
• InChI: InChI=1S/C13H11F13O3/c1-5(2)7(28)29-4-6(27)3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6,27H,1,3-4H2,2H3
• InChIKey: QJNMSQFOKUQZBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl 2-methylprop-2-enoate
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl 2-methylprop-2-enoate
• Synonyms: 2-Hydroxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-1-yl 2-methylprop-2-enoate; 1H,1H,2H,3H,3H-Perfluoro(2-hydroxynon-1-yl) methacrylate

Database IDs

• CAS Number: 86994-47-0
• MDL Number: MFCD01319141
• PubChem SID: 162085391
• PubChem CID: 2776167

CALCULATED PROPERTIES

• Acid pKa: 14.23213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.406003
• LogD (pH = 7.4): 5.406003
• Log P: 5.406003
• Molar Refractivity: 65.622 cm^3
• Polarizability: 25.216543 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 153°C

Safety Information

• Storage Warning: Harmful/Irritant

DETAILS

Apollo Scientific Ltd - PC6553

Isomeric mixture:-Rf-CH2CH(OH)CH2-mAcr. ca. 80-85%Rf-CH2CH(CH2OH)-mAcr. ca. 15-20%