2-fluoro-2-iodoacetic acid

• ChemBase ID: 93543
• Molecular Formular: C2H2FIO2
• Molecular Mass: 203.9389532
• Monoisotopic Mass: 203.90835552
• SMILES: O=C(C(F)I)O
• Canonical SMILES: OC(=O)C(I)F
• InChI: InChI=1S/C2H2FIO2/c3-1(4)2(5)6/h1H,(H,5,6)
• InChIKey: SJXIKOHXQZCHCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-2-iodoacetic acid
• IUPAC Traditional name: fluoro(iodo)acetic acid
• Synonyms: Fluoroiodoacetic acid

Database IDs

• CAS Number: 471-45-4
• MDL Number: MFCD07784241
• PubChem SID: 162080228
• PubChem CID: 2782423

CALCULATED PROPERTIES

• Acid pKa: 1.9210536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.92802
• LogD (pH = 7.4): -2.2000504
• Log P: 1.3245672
• Molar Refractivity: 25.2338 cm^3
• Polarizability: 10.592604 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79.5°C
• Flash Point: 96°C

Safety Information

• Storage Warning: Corrosive