ethyl 2,2-difluoro-2-iodoacetate

• ChemBase ID: 10376
• Molecular Formular: C4H5F2IO2
• Molecular Mass: 249.9825764
• Monoisotopic Mass: 249.93023384
• SMILES: C(C(=O)OCC)(F)(I)F
• Canonical SMILES: CCOC(=O)C(I)(F)F
• InChI: InChI=1S/C4H5F2IO2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
• InChIKey: HGWXXIZVRRTDKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-difluoro-2-iodoacetate
• IUPAC Traditional name: ethyl 2,2-difluoro-2-iodoacetate
• Synonyms: Difluoro(iodo)acetic acid ethyl ester; Ethyl difluoro(iodo)acetate 97%; Ethyl iododifluoroacetate; Ethyl 2,2-difluoro-2-iodoacetate

Database IDs

• CAS Number: 7648-30-8
• MDL Number: MFCD00798135
• PubChem SID: 160973683
• PubChem CID: 2737200

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4234
• LogD (pH = 7.4): 1.4234
• Log P: 1.4234
• Molar Refractivity: 36.1463 cm^3
• Polarizability: 14.279993 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65°C/2mm
• Flash Point: none°C
• Density: 1.400; 1.7

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%