sodium heptafluorobutanoate

• ChemBase ID: 99030
• Molecular Formular: C4F7NaO2
• Molecular Mass: 236.0201924
• Monoisotopic Mass: 235.96842106
• SMILES: FC(F)(C(F)(F)C(C(=O)[O-])(F)F)F.[Na+]
• Canonical SMILES: [O-]C(=O)C(C(C(F)(F)F)(F)F)(F)F.[Na+]
• InChI: InChI=1S/C4HF7O2.Na/c5-2(6,1(12)13)3(7,8)4(9,10)11;/h(H,12,13);/q;+1/p-1
• InChIKey: YSHHTXWLHYSYJP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium heptafluorobutanoate
• IUPAC Traditional name: sodium perfluorobutyrate
• Synonyms: Sodium heptafluorobutyrate 98%; n-Heptafluorobutyric acid sodium salt; Sodium n-heptafluorobutyrate; 七氟丁酸钠

Database IDs

• CAS Number: 2218-54-4
• EC Number: 218-721-6
• MDL Number: MFCD00066168
• PubChem SID: 162085331
• PubChem CID: 23678859

CALCULATED PROPERTIES

• Acid pKa: 1.0653573
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1682938
• LogD (pH = 7.4): -1.2185198
• Log P: 2.3102684
• Molar Refractivity: 33.827 cm^3
• Polarizability: 8.93057 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248°C dec.; 248-250°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%