3,3,4,4,5,5,6,6,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octyl 2-methylprop-2-enoate

• ChemBase ID: 98788
• Molecular Formular: C13H9F15O2
• Molecular Mass: 482.185408
• Monoisotopic Mass: 482.03630283
• SMILES: FC(C(F)(F)C(C(CCOC(=O)C(=C)C)(F)F)(F)F)(F)C(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: O=C(C(=C)C)OCCC(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C13H9F15O2/c1-5(2)6(29)30-4-3-7(14,15)9(17,18)11(21,22)10(19,20)8(16,12(23,24)25)13(26,27)28/h1,3-4H2,2H3
• InChIKey: SAIYGCOTLRCBJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octyl 2-methylprop-2-enoate
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octyl 2-methylprop-2-enoate
• Synonyms: 1H,1H,2H,2H-Perfluoro(7-methyloctyl)methacrylate; 2-(Perfluoro-5-methylhexyl)ethyl methacrylate 97%; 3,3,4,4,5,5,6,6,7,8,8,8-Dodecafluoro-7-(trifluoromethyl)octyl methacrylate; 3,3,4,4,5,5,6,6,7,8,8,8-十二氟-7-(三氟甲基)甲基丙烯酸辛酯

Database IDs

• CAS Number: 50836-66-3
• MDL Number: MFCD00236098
• PubChem SID: 24870979; 162085153
• PubChem CID: 2776222

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.475317
• LogD (pH = 7.4): 6.475317
• Log P: 6.475317
• Molar Refractivity: 64.6016 cm^3
• Polarizability: 24.65426 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 83-86 °C/0.85 mmHg(lit.)
• Flash Point: 100 °C; 212 °F
• Density: 1.567; 1.567 g/mL at 25 °C(lit.)
• Refractive Index: 1.347; n20/D 1.347(lit.)

Safety Information

• Storage Warning: Flammable/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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)CO2CH2CH2(CF2)4CF(CF3)2

DETAILS

Apollo Scientific Ltd - PC6121M

[1H,1H,2H,2H-Perfluoro(7-methyloctyl) methacrylate]n 1.3470 d 1.567 fw 482.19

Sigma Aldrich - 474274

Packaging
5 g in glass bottle