disodium benzene-1,4-dicarboxylate

• ChemBase ID: 108985
• Molecular Formular: C8H4Na2O4
• Molecular Mass: 210.0945
• Monoisotopic Mass: 209.99049717
• SMILES: [Na+].[Na+].[O-]C(=O)c1ccc(cc1)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1ccc(cc1)C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C8H6O4.2Na/c9-7(10)5-1-2-6(4-3-5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);;/q;2*+1/p-2
• InChIKey: VIQSRHWJEKERKR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium benzene-1,4-dicarboxylate
• IUPAC Traditional name: dipotassium terephthalate; disodium terephthalate
• Synonyms: SODIUM TEREPHTHALATE; Terephthalic acid disodium salt; 对苯二甲酸 二钠盐

Database IDs

• CAS Number: 10028-70-3
• EC Number: 233-075-5
• MDL Number: MFCD00013137
• PubChem SID: 24856955; 162094645
• PubChem CID: 82305

CALCULATED PROPERTIES

• Acid pKa: 3.3203664
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8564599
• LogD (pH = 7.4): -4.906516
• Log P: 1.2884116
• Molar Refractivity: 62.2446 cm^3
• Polarizability: 14.897735 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: WZ1400000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%
• Linear Formula: C6H4(CO2Na)2

DETAILS

MP Biomedicals - 05209438

MP Biomedicals Rare Chemical collection