ethyl 2-fluoropropanoate

• ChemBase ID: 8626
• Molecular Formular: C5H9FO2
• Molecular Mass: 120.1221632
• Monoisotopic Mass: 120.05865775
• SMILES: O=C(OCC)C(C)F
• Canonical SMILES: CCOC(=O)C(F)C
• InChI: InChI=1S/C5H9FO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3
• InChIKey: ODMITNOQNBVSQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-fluoropropanoate
• IUPAC Traditional name: ethyl 2-fluoropropanoate
• Synonyms: Ethyl 2-fluoropropionate; Ethyl 2-fluoropropanoate; Ethyl 2-fluoropropionate

Database IDs

• CAS Number: 349-43-9
• MDL Number: MFCD01320801
• PubChem SID: 160971933
• PubChem CID: 265947

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9219643
• LogD (pH = 7.4): 0.9219643
• Log P: 0.9219643
• Molar Refractivity: 26.6654 cm^3
• Polarizability: 10.534811 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 121-125°C; 122.5-123°C
• Flash Point: 30°C
• Density: 1.03

Safety Information

• Storage Warning: FLAMMABLE; Flammable/Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%