2-(Perfluorooctyl)ethyl methacrylate CAS#: 1996-88-9; 凯望编码 (ChemWhat Code): 125808

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名2-(Perfluorooctyl)ethyl methacrylate
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate
分子结构Structure of 2-(Perfluorooctyl)ethyl methacrylate CAS 1996-88-9
CAS编号 1996-88-9
EINECS Number217-877-2
MDL NumberMFCD00042307
别名3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl methacrylate, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-heptadecafluorodecyl methacrylate, 1H,1H,2H,2H-heptadecafluorodecyl methacrylate, 1H,1H,2H,2H-Perfluorodecyl methacrylate, 2-(perfluorooctyl)ethyl methacrylate, Perfluorooctyl-ethylene methycrylate, heptadecafluorodecyl methacrylate
分子式C14H9F17O2
分子量532.193
InChIInChI=1S/C14H9F17O2/c1-5(2)6(32)33-4-3-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h1,3-4H2,2H3
InChI KeyHBZFBSFGXQBQTB-UHFFFAOYSA-N
Canonical SMILESCC(=C)C(=O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Patent Information
Patent IDTitlePublication Date
US2003/194378Novel aerosol formulation containing a polar fluorinated molecule2003

Physical Data

AppearanceColorless liquid
Density1.596 g/mL at 25 °C
Boiling Point, °CPressure (Boiling Point), Torr
510.3

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Comment (NMR Spectroscopy)
Chemical shifts1HCDCl3300
Chemical shifts13CCDCl375
Spin-spin coupling constantsCDCl31H-1H, 19F-1H.
Chemical shifts1HCDCl325
Chemical shifts1H
2-(Perfluorooctyl)ethyl methacrylate CAS#: 1996-88-9 NMRHNMR of 2-(Perfluorooctyl)ethyl methacrylate CAS 1996-88-9
Description (Mass Spectrometry)
electrospray ionisation (ESI), spectrum

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 2-(Perfluorooctyl)ethyl methacrylate CAS# 1996-88-9
Route of Synthesis (ROS) of 2-(Perfluorooctyl)ethyl methacrylate CAS# 1996-88-9
ConditionsYield
With dipotassium hydrogenphosphate; [4,4’-bis(1,1-dimethylethyl)-2,2’-bipyridine-N1,N1‘]bis [3,5-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl-N]phenyl-C]iridium(III) hexafluorophosphate; triphenylphosphine In dichloromethane; water at 20℃; for 48h; Inert atmosphere; Irradiation;

Experimental Procedure

Firstly weighing (13.6 mg, 0.1 mmol),photocatalyst Ir[dF(CF3)ppy]2(dtbbpy)PF6(2.3 mg, 0.002 mmol), K2HPO4(3.5 mg, 0 . 02 mmol),and Ph3P (31.5 mg, 0.12 mmol)are added to a reaction tube, pumping air through the vacuum line three times, in the argon atmosphere, adding DCM/H2O (2.0 ml, 4:1 v/v), then carefully added (79.8 mg, 0.15 mmol),then put into 5W blue LEDs lamp irradiation, react at room temperature for 48 h.Add 20 ml water, and the DCM extraction (3x 10 ml) the aqueous phase, combined with the organic phase. The organic phase by absolute Na2SO4 after drying and steaming and to remove the solvent, dry sample, column chromatography (300 – 400 item of chromatographic analysis silica gel) (petroleum ether – ethyl acetate) to obtain the product 45.6 mg, Yield 70%.		70%

Safety and Hazards

Pictogram(s)corrosionexclamation-markhealth-hazard
SignalDanger
GHS Hazard StatementsH314 (97.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H317 (97.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H318 (95%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H334 (97.5%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP260, P261, P264, P272, P280, P285, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P304+P341, P305+P351+P338, P310, P321, P333+P313, P342+P311, P363, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS Code291614
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
分子量532.197
logP8.664
HBA2
HBD0
Matching Lipinski Rules2
Veber rules component
Polar Surface Area (PSA)26.3
Rotatable Bond (RotB)12
Matching Veber Rules1
Use Pattern
It is an important intermediate for the production of surface protective agents
It is used in the fields of textiles
It is used in the coatings.
It is used in fluorosurfactants.

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