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

• ChemBase ID: 96953
• Molecular Formular: C6H9F3O3
• Molecular Mass: 186.1290696
• Monoisotopic Mass: 186.05037881
• SMILES: O=C(OCC)C(C)(C(F)(F)F)O
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(O)C
• InChI: InChI=1S/C6H9F3O3/c1-3-12-4(10)5(2,11)6(7,8)9/h11H,3H2,1-2H3
• InChIKey: HUCCJSWZXCFGFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
• IUPAC Traditional name: ethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
• Synonyms: Ethyl 2-hydroxy-2-(trifluoromethyl)propionate; Ethyl 2-hydroxy-2-methyl-3,3,3-trifluoropropanoate; Ethyl 2-hydroxy-2-(trifluoromethyl)propanoate

Database IDs

• CAS Number: 107018-39-3
• MDL Number: MFCD09258952
• PubChem SID: 162083597
• PubChem CID: 10867048

CALCULATED PROPERTIES

• Acid pKa: 9.111395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0618205
• LogD (pH = 7.4): 1.0535752
• Log P: 1.0619266
• Molar Refractivity: 33.7723 cm^3
• Polarizability: 12.953194 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85°C/150mm

Safety Information

• Storage Warning: Irritant