lithium(1+) ion 2,2-difluoroacetate

• ChemBase ID: 98419
• Molecular Formular: C2HF2LiO2
• Molecular Mass: 101.9659464
• Monoisotopic Mass: 102.01046526
• SMILES: [O-]C(=O)C(F)F.[Li+]
• Canonical SMILES: FC(C(=O)[O-])F.[Li+]
• InChI: InChI=1S/C2H2F2O2.Li/c3-1(4)2(5)6;/h1H,(H,5,6);/q;+1/p-1
• InChIKey: NMDVDVNJDCUBDD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 2,2-difluoroacetate
• IUPAC Traditional name: LithoTab difluoroacetate
• Synonyms: Lithium difluoroacetate

Database IDs

• CAS Number: 74956-94-8
• MDL Number: MFCD03094294
• PubChem SID: 162084851
• PubChem CID: 23681257

CALCULATED PROPERTIES

• Acid pKa: 1.9955939
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.0245337
• LogD (pH = 7.4): -3.3323872
• Log P: 0.19132826
• Molar Refractivity: 23.6196 cm^3
• Polarizability: 4.9656577 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant