2,2,3,4,4,4-hexafluorobutyl prop-2-enoate

• ChemBase ID: 6540
• Molecular Formular: C7H6F6O2
• Molecular Mass: 236.1117592
• Monoisotopic Mass: 236.02719875
• SMILES: O=C(C=C)OCC(F)(F)C(C(F)(F)F)F
• Canonical SMILES: C=CC(=O)OCC(C(C(F)(F)F)F)(F)F
• InChI: InChI=1S/C7H6F6O2/c1-2-4(14)15-3-6(9,10)5(8)7(11,12)13/h2,5H,1,3H2
• InChIKey: LMVLEDTVXAGBJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,4,4,4-hexafluorobutyl prop-2-enoate
• IUPAC Traditional name: 2,2,3,4,4,4-hexafluorobutyl prop-2-enoate
• Synonyms: 2,2,3,4,4,4-Hexafluorobutyl acrylate; 2,2,3,4,4,4-Hexafluorobutyl prop-2-enoate; 1H,1H,3H-Perfluorobutyl acrylate 95%; HFBA; 2,2,3,4,4,4-Hexafluorobutyl acrylate; 丙烯酸六氟丁酯

Database IDs

• CAS Number: 54052-90-3
• MDL Number: MFCD00044091
• PubChem SID: 24871009; 160969847
• PubChem CID: 2774977

CALCULATED PROPERTIES

• Acid pKa: 15.959188
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8286705
• LogD (pH = 7.4): 2.8286705
• Log P: 2.8286705
• Molar Refractivity: 36.449 cm^3
• Polarizability: 13.758796 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 40-43 °C/8 mmHg(lit.); 40-43°C/8mm; 48°C/12mm
• Flash Point: 140 °F; 60 °C
• Density: 1.376; 1.389; 1.389 g/mL at 25 °C(lit.)
• Refractive Index: 1.346; 1.3520; n20/D 1.352(lit.)

Safety Information

• Storage Warning: IRRITANT, KEEP COLD, LACHRYMATOR; Irritant/Lachrymatory/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-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
• RID/ADR: UN 3272 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Contains: 100 ppm 4-tert-butylcatechol as inhibitor
• Linear Formula: H2C=CHCO2CH2CF2CH(F)CF3

DETAILS

Apollo Scientific Ltd - PC4655

Stabilised; Refrigeration will extend shelf-life.

Sigma Aldrich - 474452

Packaging
25 mL in glass bottle