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

• ChemBase ID: 98775
• Molecular Formular: C12H11F11O3
• Molecular Mass: 412.1963752
• Monoisotopic Mass: 412.05325463
• SMILES: O(CC(O)CC(C(F)(F)C(C(F)(F)F)(C(F)(F)F)F)(F)F)C(=O)C(=C)C
• Canonical SMILES: OC(CC(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)COC(=O)C(=C)C
• InChI: InChI=1S/C12H11F11O3/c1-5(2)7(25)26-4-6(24)3-8(13,14)10(16,17)9(15,11(18,19)20)12(21,22)23/h6,24H,1,3-4H2,2H3
• InChIKey: LZKRGSPBGVICLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl 2-methylprop-2-enoate
• IUPAC Traditional name: 4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl 2-methylprop-2-enoate
• Synonyms: 2-Hydroxy-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)hept-1-yl 2-methylprop-2-enoate; 1H,1H,2H,3H,3H-Perfluoro(2-hydroxy-6-methylhept-1-yl) methacrylate

Database IDs

• CAS Number: 16083-79-7
• MDL Number: MFCD00236097
• PubChem SID: 162085141
• PubChem CID: 2776198

CALCULATED PROPERTIES

• Acid pKa: 14.232301
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.443697
• LogD (pH = 7.4): 4.4436965
• Log P: 4.443697
• Molar Refractivity: 61.2281 cm^3
• Polarizability: 23.363516 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-86°C/0.8mm
• Density: 1.48
• Refractive Index: 1.355

Safety Information

• Storage Warning: Flammable/Keep Cold