methyl 3,3,3-trifluoro-2-methylpropanoate

• ChemBase ID: 292712
• Molecular Formular: C5H7F3O2
• Molecular Mass: 156.1030896
• Monoisotopic Mass: 156.03981412
• SMILES: COC(=O)C(C)C(F)(F)F
• Canonical SMILES: COC(=O)C(C(F)(F)F)C
• InChI: InChI=1S/C5H7F3O2/c1-3(4(9)10-2)5(6,7)8/h3H,1-2H3
• InChIKey: QVCCKIYWFLMCCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,3,3-trifluoro-2-methylpropanoate
• IUPAC Traditional name: methyl 3,3,3-trifluoro-2-methylpropanoate
• Synonyms: Methyl 3,3,3-trifluoro-2-methylpropanoate

Database IDs

• CAS Number: 339-17-3
• PubChem SID: 180678243
• PubChem CID: 13183701

CALCULATED PROPERTIES

• Acid pKa: 18.502493
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5304976
• LogD (pH = 7.4): 1.5304976
• Log P: 1.5304976
• Molar Refractivity: 27.5467 cm^3
• Polarizability: 10.45347 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%