3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl prop-2-enoate

• ChemBase ID: 98784
• Molecular Formular: C16H7F23O2
• Molecular Mass: 668.1888536
• Monoisotopic Mass: 668.00787852
• SMILES: O(CCC(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)C=C
• Canonical SMILES: C=CC(=O)OCCC(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C16H7F23O2/c1-2-5(40)41-4-3-6(17,18)8(20,21)10(24,25)12(28,29)14(32,33)13(30,31)11(26,27)9(22,23)7(19,15(34,35)36)16(37,38)39/h2H,1,3-4H2
• InChIKey: SFACOKSPHOGYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl prop-2-enoate
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl prop-2-enoate
• Synonyms: 2-(Perfluoro-9-methyldecyl)ethyl acrylate 97%

Database IDs

• CAS Number: 52956-81-7
• MDL Number: MFCD00236113
• PubChem SID: 162085149
• PubChem CID: 104367

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.882338
• LogD (pH = 7.4): 8.882338
• Log P: 8.882338
• Molar Refractivity: 78.9165 cm^3
• Polarizability: 30.611761 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant