ethyl 3,3,3-trifluoro-2-hydroxypropanoate

• ChemBase ID: 98515
• Molecular Formular: C5H7F3O3
• Molecular Mass: 172.1024896
• Monoisotopic Mass: 172.03472874
• SMILES: O=C(C(C(F)(F)F)O)OCC
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)O
• InChI: InChI=1S/C5H7F3O3/c1-2-11-4(10)3(9)5(6,7)8/h3,9H,2H2,1H3
• InChIKey: SWCOLXVCLKJGEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,3,3-trifluoro-2-hydroxypropanoate
• IUPAC Traditional name: ethyl 3,3,3-trifluoro-2-hydroxypropanoate
• Synonyms: Ethyl 2-hydroxy-3,3,3-trifluoro-propionate; Ethyl 2-hydroxy-3,3,3-trifluoropropanoate

Database IDs

• CAS Number: 94726-00-8
• PubChem SID: 162084933
• PubChem CID: 2758935

CALCULATED PROPERTIES

• Acid pKa: 9.081155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.629047
• LogD (pH = 7.4): 0.6202132
• Log P: 0.62916076
• Molar Refractivity: 29.059 cm^3
• Polarizability: 11.217867 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant