2,2,3,4,4,4-hexafluorobutyl 2-methylprop-2-enoate

• ChemBase ID: 97494
• Molecular Formular: C8H8F6O2
• Molecular Mass: 250.1383392
• Monoisotopic Mass: 250.04284882
• SMILES: O(CC(F)(F)C(F)C(F)(F)F)C(=O)C(=C)C
• Canonical SMILES: FC(C(COC(=O)C(=C)C)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H8F6O2/c1-4(2)5(15)16-3-7(10,11)6(9)8(12,13)14/h6H,1,3H2,2H3
• InChIKey: DFVPUWGVOPDJTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,4,4,4-hexafluorobutyl 2-methylprop-2-enoate
• IUPAC Traditional name: hexafluorobutyl methacrylate
• Synonyms: HFBMA; 2,2,3,4,4,4-Hexafluorobutyl methacrylate; 2,2,3,4,4,4-Hexafluorobutyl methacrylate 99%; Methacrylic acid 2,2,3,4,4,4-hexafluorobutyl ester; 甲基丙烯酸六氟丁酯; 2,2,3,4,4,4-六氟丁基 甲基丙烯酸酯

Database IDs

• CAS Number: 36405-47-7
• MDL Number: MFCD00042311
• Beilstein Number: 2725177
• PubChem SID: 24863139; 162084101
• PubChem CID: 549772

CALCULATED PROPERTIES

• Acid pKa: 15.959187
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.224221
• LogD (pH = 7.4): 3.224221
• Log P: 3.224221
• Molar Refractivity: 40.8061 cm^3
• Polarizability: 15.461016 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 158 °C(lit.); 158°C; 70°C/50mm
• Flash Point: 134.6 °F; 56°C; 56°C(132°F); 57 °C
• Density: 1.348 g/mL at 25 °C(lit.); 1.352
• Refractive Index: 1.362; 1.3620; n20/D 1.361(lit.)
• Vapor Pressure: 0.25 psi ( 20 °C)

Safety Information

• Storage Warning: Flammable/Lachrymatory/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 36/37/38
• Safety Statements: 26-27-36/37/39; 26-28
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P305+P351+P338-P302+P352
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%, stab.; 98%
• Contains: hydroquinone as stabilizer
• Linear Formula: CH2=C(CH3)COOCH2CF2CFHCF3

DETAILS

Apollo Scientific Ltd - PC4657

Stabilised; Refrigeration will extend shelf-life.

Sigma Aldrich - 371971

Packaging
5, 25 g in ampule