sodium 4-[(sodiocarbonyl)oxy]benzoate

• ChemBase ID: 303685
• Molecular Formular: C8H4Na2O4
• Molecular Mass: 210.0945
• Monoisotopic Mass: 209.99049717
• SMILES: c1cc(ccc1C(=O)[O-])OC(=O)[Na].[Na+]
• Canonical SMILES: [Na]C(=O)Oc1ccc(cc1)C(=O)[O-].[Na+]
• InChI: InChI=1S/C8H5O4.2Na/c9-5-12-7-3-1-6(2-4-7)8(10)11;;/h1-4H,(H,10,11);;/q;;+1/p-1
• InChIKey: IKGFHRWWPARVST-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-[(sodiocarbonyl)oxy]benzoate
• IUPAC Traditional name: sodium 4-[(sodiocarbonyl)oxy]benzoate
• Synonyms: Terephthalic acid disodium salt; Disodium terephthalate; 对苯二酸二钠盐

Database IDs

• CAS Number: 10028-70-3
• EC Number: 233-075-5
• MDL Number: MFCD00013137

CALCULATED PROPERTIES

• Acid pKa: 4.263958
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4359994
• LogD (pH = 7.4): -1.332413
• Log P: 1.695
• Molar Refractivity: 49.8604 cm^3
• Polarizability: 16.897549 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99+%