ethyl 3,3,3-trifluoro-2-methylpropanoate

• ChemBase ID: 292713
• Molecular Formular: C6H9F3O2
• Molecular Mass: 170.1296696
• Monoisotopic Mass: 170.05546419
• SMILES: CCOC(=O)C(C)C(F)(F)F
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)C
• InChI: InChI=1S/C6H9F3O2/c1-3-11-5(10)4(2)6(7,8)9/h4H,3H2,1-2H3
• InChIKey: YEGQIYLYDBUDBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,3,3-trifluoro-2-methylpropanoate
• IUPAC Traditional name: ethyl 3,3,3-trifluoro-2-methylpropanoate
• Synonyms: Ethyl 3,3,3-trifluoro-2-methylpropanoate

Database IDs

• CAS Number: 56354-75-7
• PubChem SID: 180678244
• PubChem CID: 13183700

CALCULATED PROPERTIES

• Acid pKa: 18.502289
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8873055
• LogD (pH = 7.4): 1.8873055
• Log P: 1.8873055
• Molar Refractivity: 32.2953 cm^3
• Polarizability: 12.19749 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%