methyl 5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoate

• ChemBase ID: 97518
• Molecular Formular: C6H3ClF8O2
• Molecular Mass: 294.5270456
• Monoisotopic Mass: 293.96938278
• SMILES: O(C(=O)C(F)(C(F)(F)C(C(Cl)(F)F)(F)F)F)C
• Canonical SMILES: COC(=O)C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H3ClF8O2/c1-17-2(16)3(8,9)4(10,11)5(12,13)6(7,14)15/h1H3
• InChIKey: DYXUHHLEYWWLIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoate
• IUPAC Traditional name: methyl 5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoate
• Synonyms: Methyl 5-chloroperfluoropentanoate

Database IDs

• MDL Number: MFCD00155684
• PubChem SID: 162084125
• PubChem CID: 2782487

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3634918
• LogD (pH = 7.4): 3.3634918
• Log P: 3.3634918
• Molar Refractivity: 37.2618 cm^3
• Polarizability: 14.549076 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant