disodium benzene-1,2-dicarboxylate

• ChemBase ID: 110686
• Molecular Formular: C8H4Na2O4
• Molecular Mass: 210.0945
• Monoisotopic Mass: 209.99049717
• SMILES: [Na+].[Na+].[O-]C(=O)c1ccccc1C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1ccccc1C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C8H6O4.2Na/c9-7(10)5-3-1-2-4-6(5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);;/q;2*+1/p-2
• InChIKey: HQWKKEIVHQXCPI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium benzene-1,2-dicarboxylate
• IUPAC Traditional name: dipotassium phthalate
• Synonyms: SODIUM PHTHALATE (NEUTRAL)

Database IDs

• CAS Number: 15968-01-1
• PubChem SID: 162089342
• PubChem CID: 85215

CALCULATED PROPERTIES

• LogD (pH = 7.4): -4.100739
• Log P: 1.2884116
• Molar Refractivity: 62.2446 cm^3
• Polarizability: 14.898578 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.9412112
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.533879

DETAILS

MP Biomedicals - 05215934

MP Biomedicals Rare Chemical collection