ethyl 2-fluoro-2-iodoacetate

• ChemBase ID: 8882
• Molecular Formular: C4H6FIO2
• Molecular Mass: 231.9921132
• Monoisotopic Mass: 231.93965565
• SMILES: O=C(C(F)I)OCC
• Canonical SMILES: CCOC(=O)C(I)F
• InChI: InChI=1S/C4H6FIO2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3
• InChIKey: HEEACDPQRCJXKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-fluoro-2-iodoacetate
• IUPAC Traditional name: ethyl 2-fluoro-2-iodoacetate
• Synonyms: Ethyl iodofluoroacetate; Ethyl iodofluoroacetate 98%

Database IDs

• CAS Number: 401-58-1
• MDL Number: MFCD01320733
• PubChem SID: 160972189
• PubChem CID: 2737201

CALCULATED PROPERTIES

• Acid pKa: 19.843025
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8272692
• LogD (pH = 7.4): 1.8272692
• Log P: 1.8272692
• Molar Refractivity: 34.7515 cm^3
• Polarizability: 14.217482 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 43°C/3mm
• Density: >1.4

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 98%