2,2,3,3,4,4,4-heptafluorobutanal hydrate

• ChemBase ID: 97378
• Molecular Formular: C4H3F7O2
• Molecular Mass: 216.0542424
• Monoisotopic Mass: 216.00212688
• SMILES: FC(F)(F)C(F)(F)C(C=O)(F)F.O
• Canonical SMILES: O=CC(C(C(F)(F)F)(F)F)(F)F.O
• InChI: InChI=1S/C4HF7O.H2O/c5-2(6,1-12)3(7,8)4(9,10)11;/h1H;1H2
• InChIKey: SIFCGDJQLNEASB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,4-heptafluorobutanal hydrate
• IUPAC Traditional name: 2,2,3,3,4,4,4-heptafluorobutanal hydrate
• Synonyms: Heptafluorobutyraldehyde hydrate, tech

Database IDs

• CAS Number: 375-02-0
• MDL Number: MFCD00150588
• PubChem SID: 162083988
• PubChem CID: 22118245

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.151652
• LogD (pH = 7.4): 2.151652
• Log P: 2.151652
• Molar Refractivity: 22.0645 cm^3
• Polarizability: 8.389408 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-96°C
• Refractive Index: 1.32

Safety Information

• Storage Warning: Irritant