sodium 2-fluoro-2-iodoacetate

• ChemBase ID: 12127
• Molecular Formular: C2HFINaO2
• Molecular Mass: 225.9207832
• Monoisotopic Mass: 225.89029977
• SMILES: [Na+].C(=O)(C(F)I)[O-]
• Canonical SMILES: [O-]C(=O)C(I)F.[Na+]
• InChI: InChI=1S/C2H2FIO2.Na/c3-1(4)2(5)6;/h1H,(H,5,6);/q;+1/p-1
• InChIKey: YRQQVPWXDHQGRN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-fluoro-2-iodoacetate
• IUPAC Traditional name: sodium 2-fluoro-2-iodoacetate
• Synonyms: Sodium iodofluoroacetate; Sodium iodofluoroacetate 98%

Database IDs

• CAS Number: 1177620-76-6
• MDL Number: MFCD04038357
• PubChem SID: 160975434
• PubChem CID: 2782422

CALCULATED PROPERTIES

• Acid pKa: 1.9210536
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.92802
• LogD (pH = 7.4): -2.2000504
• Log P: 1.3245672
• Molar Refractivity: 36.0709 cm^3
• Polarizability: 10.462701 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%