2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanal hydrate

• ChemBase ID: 8228
• Molecular Formular: C7H4F12O2
• Molecular Mass: 348.0862984
• Monoisotopic Mass: 348.00196801
• SMILES: C(C(C(C(C(C(C=O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.O
• Canonical SMILES: O=CC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.O
• InChI: InChI=1S/C7H2F12O.H2O/c8-2(9)4(12,13)6(16,17)7(18,19)5(14,15)3(10,11)1-20;/h1-2H;1H2
• InChIKey: GBQQXQLXFLWITB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanal hydrate
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanal hydrate
• Synonyms: 7H-Dodecafluoroheptanealdehyde hydrate

Database IDs

• CAS Number: 812-87-3
• MDL Number: MFCD00792412
• PubChem SID: 160971535
• PubChem CID: 45074727

CALCULATED PROPERTIES

• Acid pKa: 19.786774
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7648199
• LogD (pH = 7.4): 3.7648199
• Log P: 3.7648199
• Molar Refractivity: 35.1788 cm^3
• Polarizability: 13.954733 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%