methyl 3,3,3-trifluoro-2-iodopropanoate

• ChemBase ID: 99279
• Molecular Formular: C4H4F3IO2
• Molecular Mass: 267.9730396
• Monoisotopic Mass: 267.92081203
• SMILES: O=C(C(C(F)(F)F)I)OC
• Canonical SMILES: COC(=O)C(C(F)(F)F)I
• InChI: InChI=1S/C4H4F3IO2/c1-10-3(9)2(8)4(5,6)7/h2H,1H3
• InChIKey: IORDRIVETCCBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,3,3-trifluoro-2-iodopropanoate
• IUPAC Traditional name: methyl 3,3,3-trifluoro-2-iodopropanoate
• Synonyms: Methyl 2-iodo-3,3,3-trifluoropropionate; Methyl 2-iodo-3,3,3-trifluoropropanoate 97+%

Database IDs

• CAS Number: 666-93-3
• PubChem SID: 162085561
• PubChem CID: 45075688

CALCULATED PROPERTIES

• Acid pKa: 16.106781
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0351617
• LogD (pH = 7.4): 2.0351617
• Log P: 2.0351617
• Molar Refractivity: 35.692 cm^3
• Polarizability: 14.301883 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-73°C/4mm
• Flash Point: 55°C
• Refractive Index: 1.4350

Safety Information

• Storage Warning: Flammable/Irritant