disodium 2-(carboxylatodifluoromethoxy)-2,2-difluoroacetate

• ChemBase ID: 98983
• Molecular Formular: C4F4Na2O5
• Molecular Mass: 250.0129528
• Monoisotopic Mass: 249.94772454
• SMILES: [O-]C(=O)C(OC(F)(C(=O)[O-])F)(F)F.[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)C(OC(C(=O)[O-])(F)F)(F)F.[Na+].[Na+]
• InChI: InChI=1S/C4H2F4O5.2Na/c5-3(6,1(9)10)13-4(7,8)2(11)12;;/h(H,9,10)(H,11,12);;/q;2*+1/p-2
• InChIKey: JCAHWOWMPZPPPE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-(carboxylatodifluoromethoxy)-2,2-difluoroacetate
• IUPAC Traditional name: disodium 2-(carboxylatodifluoromethoxy)-2,2-difluoroacetate
• Synonyms: Disodium 2,2'-oxybis(difluoroacetate); Disodium tetrafluorodiglycolate

Database IDs

• PubChem SID: 162105208
• PubChem CID: 45933743

CALCULATED PROPERTIES

• Acid pKa: 1.1884413
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -5.3760157
• LogD (pH = 7.4): -5.668785
• Log P: 1.3855503
• Molar Refractivity: 48.2865 cm^3
• Polarizability: 10.171621 Å^3
• Polar Surface Area: 89.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: none°C

Safety Information

• Storage Warning: Irritant