2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2-methylprop-2-enoate

• ChemBase ID: 7705
• Molecular Formular: C13H8F16O2
• Molecular Mass: 500.1758712
• Monoisotopic Mass: 500.02688102
• SMILES: C(C(C(C(C(C(C(C(COC(=O)C(=C)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: CC(=C)C(=O)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C13H8F16O2/c1-4(2)5(30)31-3-7(16,17)9(20,21)11(24,25)13(28,29)12(26,27)10(22,23)8(18,19)6(14)15/h6H,1,3H2,2H3
• InChIKey: XAENZTGUQXVFPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2-methylprop-2-enoate
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2-methylprop-2-enoate
• Synonyms: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononyl methacrylate; 1H,1H,9H-Perfluorononyl methacrylate 97%; 1H,1H,9H-Hexadecafluorononyl methacrylate; 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-十六氟壬基甲基丙烯酸酯

Database IDs

• CAS Number: 1841-46-9
• EC Number: 217-419-1
• MDL Number: MFCD00078427
• PubChem SID: 160971012
• PubChem CID: 102170

CALCULATED PROPERTIES

• Acid pKa: 19.78678
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.67856
• LogD (pH = 7.4): 6.67856
• Log P: 6.67856
• Molar Refractivity: 63.654 cm^3
• Polarizability: 24.767727 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 234 °C(lit.); 234°C
• Flash Point: 113 °C; 235.4 °F
• Density: 1.618; 1.618 g/mL at 25 °C(lit.)
• Refractive Index: 1.342; 1.3440; n20/D 1.344(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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Contains: 0.01% 4-tert-butylcatechol as inhibitor
• Linear Formula: H2C=C(CH3)CO2CH2(CF2)7CHF2