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

• ChemBase ID: 9004
• Molecular Formular: C14H11F15O3
• Molecular Mass: 512.211388
• Monoisotopic Mass: 512.04686751
• SMILES: FC(C(C(C(C(C(F)(F)CC(COC(=O)C(=C)C)O)(F)F)(F)F)(F)F)(F)C(F)(F)F)(F)F
• Canonical SMILES: OC(CC(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)COC(=O)C(=C)C
• InChI: InChI=1S/C14H11F15O3/c1-5(2)7(31)32-4-6(30)3-8(15,16)10(18,19)12(22,23)11(20,21)9(17,13(24,25)26)14(27,28)29/h6,30H,1,3-4H2,2H3
• InChIKey: RPDBRTLKDYJCCE-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 2-methylprop-2-enoate
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl 2-methylprop-2-enoate
• Synonyms: 3-(Perfluoro-5-methylhexyl)-2-hydroxypropyl methacrylate; 4,4,5,5,6,6,7,7,8,9,9,9-Dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl methacrylate; 3-(全氟-5-甲基己基)-2-羟基丙基甲基丙烯酸酯

Database IDs

• CAS Number: 16083-81-1
• MDL Number: MFCD00236099
• PubChem SID: 24870981; 160972311
• PubChem CID: 2776226

CALCULATED PROPERTIES

• Acid pKa: 14.23213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.844982
• LogD (pH = 7.4): 5.844982
• Log P: 5.844982
• Molar Refractivity: 70.5641 cm^3
• Polarizability: 27.086119 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 270 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.561; 1.561 g/mL at 25 °C(lit.)
• Refractive Index: 1.35; 1.350; n20/D 1.368(lit.)

Safety Information

• Storage Warning: Flammable/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Contains: 100 ppm 4-tert-butylcatechol as inhibitor
• Linear Formula: H2C=C(CH3)CO2CH2CH(OH)CH2(CF2)4CF(CF3)2