ethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate

• ChemBase ID: 96580
• Molecular Formular: C9H6F12O2
• Molecular Mass: 374.1235784
• Monoisotopic Mass: 374.01761807
• SMILES: O(C(=O)C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC
• Canonical SMILES: CCOC(=O)C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H6F12O2/c1-2-23-4(22)6(14,15)8(18,19)9(20,21)7(16,17)5(12,13)3(10)11/h3H,2H2,1H3
• InChIKey: RSWKGRCCLAUGLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
• IUPAC Traditional name: ethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
• Synonyms: Ethyl 7H-perfluoroheptanoate 97%

Database IDs

• CAS Number: 42287-85-4
• MDL Number: MFCD00153151
• PubChem SID: 162083229
• PubChem CID: 2737218

CALCULATED PROPERTIES

• Acid pKa: 19.786774
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.426138
• LogD (pH = 7.4): 4.426138
• Log P: 4.426138
• Molar Refractivity: 45.6219 cm^3
• Polarizability: 17.981739 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.582
• Refractive Index: 1.321

Safety Information

• Storage Warning: Flammable