methyl 2,2,3,3,4,4-hexafluorobutanoate

• ChemBase ID: 98556
• Molecular Formular: C5H4F6O2
• Molecular Mass: 210.0744792
• Monoisotopic Mass: 210.01154869
• SMILES: O(C(=O)C(C(F)(F)C(F)F)(F)F)C
• Canonical SMILES: COC(=O)C(C(C(F)F)(F)F)(F)F
• InChI: InChI=1S/C5H4F6O2/c1-13-3(12)5(10,11)4(8,9)2(6)7/h2H,1H3
• InChIKey: GUDSBACGSFZSPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2,3,3,4,4-hexafluorobutanoate
• IUPAC Traditional name: methyl 2,2,3,3,4,4-hexafluorobutanoate
• Synonyms: Methyl 2,2,3,3,4,4-hexafluorobutyrate 97%

Database IDs

• MDL Number: MFCD00465645
• PubChem SID: 162084964
• PubChem CID: 2775416

CALCULATED PROPERTIES

• Acid pKa: 19.72701
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9674019
• LogD (pH = 7.4): 1.9674019
• Log P: 1.9674019
• Molar Refractivity: 26.8693 cm^3
• Polarizability: 10.676301 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113-115°C

Safety Information

• Storage Warning: Irritant