disodium tetrabromobenzene-1,2-dicarboxylate

• ChemBase ID: 78500
• Molecular Formular: C8Br4Na2O4
• Molecular Mass: 525.67874
• Monoisotopic Mass: 521.63254504
• SMILES: O=C(c1c(c(c(c(c1Br)Br)Br)Br)C(=O)[O-])[O-].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)c1c(C(=O)[O-])c(Br)c(c(c1Br)Br)Br.[Na+].[Na+]
• InChI: InChI=1S/C8H2Br4O4.2Na/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;;/h(H,13,14)(H,15,16);;/q;2*+1/p-2
• InChIKey: UTNQAECQSKUEGD-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium tetrabromobenzene-1,2-dicarboxylate
• IUPAC Traditional name: disodium tetrabromobenzene-1,2-dicarboxylate
• Synonyms: Tetrabromophthalic acid disodium salt

Database IDs

• MDL Number: MFCD03790888
• PubChem SID: 162043266
• PubChem CID: 117450

CALCULATED PROPERTIES

• Acid pKa: 1.7690127
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.12203005
• LogD (pH = 7.4): -2.0807855
• Log P: 4.363422
• Molar Refractivity: 92.7358 cm^3
• Polarizability: 27.619009 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false