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

• ChemBase ID: 97948
• Molecular Formular: C10H5F13O2
• Molecular Mass: 404.1247416
• Monoisotopic Mass: 404.00819626
• SMILES: O(CC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)C(=C)F
• Canonical SMILES: O=C(C(=C)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H5F13O2/c1-3(11)4(24)25-2-6(14,15)8(18,19)10(22,23)9(20,21)7(16,17)5(12)13/h5H,1-2H2
• InChIKey: NXXLJYKBWCZXMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-fluoroprop-2-enoate
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-fluoroprop-2-enoate
• Synonyms: 1H,1H,7H-Perfluoroheptyl-2-fluoroacrylate

Database IDs

• CAS Number: 119986-76-4
• MDL Number: MFCD04039288
• PubChem SID: 162084425
• PubChem CID: 2782527

CALCULATED PROPERTIES

• Acid pKa: 19.78678
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.809334
• LogD (pH = 7.4): 4.809334
• Log P: 4.809334
• Molar Refractivity: 50.1638 cm^3
• Polarizability: 19.48842 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-100°C/17mm
• Density: 1.632
• Refractive Index: 1.342

Safety Information

• Storage Warning: Irritant