5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoyl chloride

• ChemBase ID: 57328
• Molecular Formular: C5Cl2F8O
• Molecular Mass: 298.9461256
• Monoisotopic Mass: 297.91984574
• SMILES: C(C(C(C(=O)Cl)(F)F)(F)F)(C(F)(F)Cl)(F)F
• Canonical SMILES: ClC(=O)C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C5Cl2F8O/c6-1(16)2(8,9)3(10,11)4(12,13)5(7,14)15
• InChIKey: FUWJMSXDKGZFFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoyl chloride
• IUPAC Traditional name: 5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoyl chloride
• Synonyms: 5-Chloroperfluoropentanoic acid; 5-Chloro-2,2,3,3,4,4,5,5-octafluoropentanoyl chloride

Database IDs

• CAS Number: 3110-03-0
• MDL Number: MFCD00155685
• PubChem SID: 162062091
• PubChem CID: 2782488

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7509272
• LogD (pH = 7.4): 3.7509272
• Log P: 3.7509272
• Molar Refractivity: 36.3512 cm^3
• Polarizability: 14.082423 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-96°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive; IRRITANT
• TSCA Listed: false