1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl 2-methylprop-2-enoate

• ChemBase ID: 98130
• Molecular Formular: C13H10F6O2
• Molecular Mass: 312.2077192
• Monoisotopic Mass: 312.05849888
• SMILES: O=C(OC(c1ccccc1)(C(F)(F)F)C(F)(F)F)C(=C)C
• Canonical SMILES: O=C(C(=C)C)OC(C(F)(F)F)(C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C13H10F6O2/c1-8(2)10(20)21-11(12(14,15)16,13(17,18)19)9-6-4-3-5-7-9/h3-7H,1H2,2H3
• InChIKey: SFYAZQDOFPKNOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl 2-methylprop-2-enoate
• IUPAC Traditional name: 1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl 2-methylprop-2-enoate
• Synonyms: 1,1,1,3,3,3-Hexafluoro-2-phenylprop-2-yl 2-methylprop-2-enoate; 1,1,1,3,3,3-Hexafluoro-2-phenylprop-2-yl methacrylate

Database IDs

• CAS Number: 2624-3-09
• MDL Number: MFCD19442078
• PubChem SID: 162084591
• PubChem CID: 14847800

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9259267
• LogD (pH = 7.4): 4.9259267
• Log P: 4.9259267
• Molar Refractivity: 61.4902 cm^3
• Polarizability: 22.741972 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128°C/5mm

Safety Information

• Storage Warning: Irritant