2,2,3,3,4,4,5,5-octafluoropentanoyl fluoride

• ChemBase ID: 9891
• Molecular Formular: C5HF9O
• Molecular Mass: 248.0464688
• Monoisotopic Mass: 247.98836863
• SMILES: C(C(C(C(C(=O)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(=O)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C5HF9O/c6-1(7)3(9,10)5(13,14)4(11,12)2(8)15/h1H
• InChIKey: UPRLRVYBTHGWJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5-octafluoropentanoyl fluoride
• IUPAC Traditional name: 2,2,3,3,4,4,5,5-octafluoropentanoyl fluoride
• Synonyms: 5H-Octafluoropentanoyl fluoride; 5H-Octafluorovaleroyl fluoride; 5H-Octafluoropentanoyl fluoride 97%

Database IDs

• CAS Number: 813-03-6
• MDL Number: MFCD00155902
• PubChem SID: 160973198
• PubChem CID: 2775877

CALCULATED PROPERTIES

• Acid pKa: 19.78067
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.767891
• LogD (pH = 7.4): 2.767891
• Log P: 2.767891
• Molar Refractivity: 25.9917 cm^3
• Polarizability: 10.305856 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 57-59°C

Safety Information

• Storage Warning: CORROSIVE; Corrosive
• TSCA Listed: false

Product Information

• Purity: 97%