4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl prop-2-enoate

• ChemBase ID: 98774
• Molecular Formular: C11H9F11O3
• Molecular Mass: 398.1697952
• Monoisotopic Mass: 398.03760457
• SMILES: O(CC(O)CC(C(F)(F)C(C(F)(F)F)(C(F)(F)F)F)(F)F)C(=O)C=C
• Canonical SMILES: C=CC(=O)OCC(CC(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)O
• InChI: InChI=1S/C11H9F11O3/c1-2-6(24)25-4-5(23)3-7(12,13)9(15,16)8(14,10(17,18)19)11(20,21)22/h2,5,23H,1,3-4H2
• InChIKey: UMWCHHTXFDYJDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl prop-2-enoate
• IUPAC Traditional name: 4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl prop-2-enoate
• Synonyms: 3-(Perfluoro-3-methylbutyl)-2-hydroxypropyl acrylate 97%; 4,4,5,5,6,7,7,7-Octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl acrylate; 丙烯酸3-(全氟-3-甲基丁基)2-羟丙酯

Database IDs

• CAS Number: 16083-76-4
• MDL Number: MFCD00236110
• PubChem SID: 162085140; 24871011
• PubChem CID: 2776196

CALCULATED PROPERTIES

• Acid pKa: 14.232314
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0481462
• LogD (pH = 7.4): 4.0481462
• Log P: 4.0481462
• Molar Refractivity: 56.871 cm^3
• Polarizability: 21.688414 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-71 °C/0.5 mmHg(lit.); 68-71°C/0.5mm
• Flash Point: 113 °C; 235.4 °F
• Density: 1.516; 1.516 g/mL at 25 °C(lit.)
• Refractive Index: 1.355; n20/D 1.368(lit.)

Safety Information

• Storage Warning: Irritant
• 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: 96%
• Contains: 100 ppm 4-tert-butylcatechol as inhibitor
• Linear Formula: H2C=CHCO2CH2CH(OH)CH2CF2CF2CF(CF3)2