methyl 2,3,3-trifluoro-3-methoxypropanoate

• ChemBase ID: 100771
• Molecular Formular: C5H7F3O3
• Molecular Mass: 172.1024896
• Monoisotopic Mass: 172.03472874
• SMILES: O(C(F)(F)C(C(=O)OC)F)C
• Canonical SMILES: COC(=O)C(C(OC)(F)F)F
• InChI: InChI=1S/C5H7F3O3/c1-10-4(9)3(6)5(7,8)11-2/h3H,1-2H3
• InChIKey: ZUTCBKKHRASHQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3,3-trifluoro-3-methoxypropanoate
• IUPAC Traditional name: methyl 2,3,3-trifluoro-3-methoxypropanoate
• Synonyms: 3-Methoxy-2,3,3-trifluoropropionate; Methyl 3-methoxy-2,3,3-trifluoropropanoate 93%

Database IDs

• CAS Number: 758-69-0
• MDL Number: MFCD07784247
• PubChem SID: 162087854
• PubChem CID: 44717736

CALCULATED PROPERTIES

• Acid pKa: 14.658992
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0095116
• LogD (pH = 7.4): 1.0095115
• Log P: 1.0095116
• Molar Refractivity: 28.7768 cm^3
• Polarizability: 11.270039 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-92°C/50mm
• Density: 1.301
• Refractive Index: 1.3658

Safety Information

• Storage Warning: Flammable