diammonium tetrafluorobutanedioate

• ChemBase ID: 100289
• Molecular Formular: C4H8F4N2O4
• Molecular Mass: 224.1109328
• Monoisotopic Mass: 224.04201963
• SMILES: [O-]C(=O)C(C(F)(F)C(=O)[O-])(F)F.[NH4+].[NH4+]
• Canonical SMILES: [O-]C(=O)C(C(C(=O)[O-])(F)F)(F)F.[NH4+].[NH4+]
• InChI: InChI=1S/C4H2F4O4.2H3N/c5-3(6,1(9)10)4(7,8)2(11)12;;/h(H,9,10)(H,11,12);2*1H3
• InChIKey: FQMYEKRVNAZKOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diammonium tetrafluorobutanedioate
• IUPAC Traditional name: diammonium tetrafluorobutanedioate
• Synonyms: Ammonium tetrafluorosuccinate

Database IDs

• CAS Number: 126996-02-9
• MDL Number: MFCD01862048
• PubChem SID: 162087370
• PubChem CID: 2737781

CALCULATED PROPERTIES

• Acid pKa: 1.6370364
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.047201
• LogD (pH = 7.4): -5.704374
• Log P: 1.1375339
• Molar Refractivity: 45.4488 cm^3
• Polarizability: 9.332819 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant