2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylprop-2-enoate

• ChemBase ID: 7722
• Molecular Formular: C11H8F12O2
• Molecular Mass: 400.1608584
• Monoisotopic Mass: 400.03326814
• SMILES: C(C(C(C(C(C(COC(=O)C(=C)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(C(=C)C)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C11H8F12O2/c1-4(2)5(24)25-3-7(14,15)9(18,19)11(22,23)10(20,21)8(16,17)6(12)13/h6H,1,3H2,2H3
• InChIKey: YJKHMSPWWGBKTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylprop-2-enoate
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylprop-2-enoate
• Synonyms: 1H,1H,7H-Perfluoroheptyl methacrylate 97%; 1H,1H,7H-Perfluoroheptyl methacrylate

Database IDs

• CAS Number: 2261-99-6
• MDL Number: MFCD00080658
• PubChem SID: 160971029
• PubChem CID: 102236

CALCULATED PROPERTIES

• Acid pKa: 19.78678
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2772746
• LogD (pH = 7.4): 5.2772746
• Log P: 5.2772746
• Molar Refractivity: 54.318 cm^3
• Polarizability: 21.002714 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 112°C/40mm
• Flash Point: 104°C
• Density: 1.536
• Refractive Index: 1.349; 1.3490

Safety Information

• Storage Warning: Flammable/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Apollo Scientific Ltd - PC3132F

Inhibited