2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl prop-2-enoate

• ChemBase ID: 7703
• Molecular Formular: C12H6F16O2
• Molecular Mass: 486.1492912
• Monoisotopic Mass: 486.01123095
• SMILES: C(C(C(C(C(C(C(C(COC(=O)C=C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: C=CC(=O)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12H6F16O2/c1-2-4(29)30-3-6(15,16)8(19,20)10(23,24)12(27,28)11(25,26)9(21,22)7(17,18)5(13)14/h2,5H,1,3H2
• InChIKey: QXDKTLFTMZTCKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl prop-2-enoate
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl prop-2-enoate
• Synonyms: 1H,1H,9H-Perfluorononyl acrylate 97%; 1H,1H,9H-Hexadecafluorononyl acrylate

Database IDs

• CAS Number: 4180-26-1
• MDL Number: MFCD00078281
• PubChem SID: 160971010
• PubChem CID: 107516

CALCULATED PROPERTIES

• Acid pKa: 19.78678
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.2830095
• LogD (pH = 7.4): 6.2830095
• Log P: 6.2830095
• Molar Refractivity: 59.2969 cm^3
• Polarizability: 23.140911 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 75°C/1mm
• Density: 1.646
• Refractive Index: 1.337; 1.3490

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%