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

• ChemBase ID: 9601
• Molecular Formular: C4HF7O
• Molecular Mass: 198.0389624
• Monoisotopic Mass: 197.99156219
• SMILES: C(C(C(C=O)(F)F)(F)F)(F)(F)F
• Canonical SMILES: O=CC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C4HF7O/c5-2(6,1-12)3(7,8)4(9,10)11/h1H
• InChIKey: IQJZGNJYXIIMGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,4-heptafluorobutanal
• IUPAC Traditional name: 2,2,3,3,4,4,4-heptafluorobutanal
• Synonyms: Heptafluorobutyraldehyde, tech.; HEPTAFLUOROBUTYRALDEHYDE

Database IDs

• CAS Number: 375-02-0
• EC Number: 206-783-7
• MDL Number: MFCD00039731
• PubChem SID: 160972908
• PubChem CID: 67809

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: 1.3225

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• Risk Statements: R:34
• Safety Statements: S:26-27/28-36/37/39-46-64
• TSCA Listed: false