3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanal

• ChemBase ID: 94349
• Molecular Formular: C8H3F13O
• Molecular Mass: 362.0880616
• Monoisotopic Mass: 361.99763158
• SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(F)C(F)(C(F)(F)CC=O)F
• Canonical SMILES: O=CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H3F13O/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2H,1H2
• InChIKey: WJSFZGPTEQNWCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanal
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanal
• Synonyms: 1H,2H,2H-Perfluorooctaldehyde; 1H,2H,2H-Perfluorooctanal

Database IDs

• MDL Number: MFCD00156024
• PubChem SID: 162081003
• PubChem CID: 2776269

CALCULATED PROPERTIES

• Acid pKa: 4.8251867
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4294417
• LogD (pH = 7.4): 1.7057191
• Log P: 4.1862144
• Molar Refractivity: 40.6177 cm^3
• Polarizability: 15.706204 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80°C

Safety Information

• Storage Warning: Irritant