dipotassium benzene-1,2-dicarboxylate

• ChemBase ID: 145721
• Molecular Formular: C8H4K2O4
• Molecular Mass: 242.31156
• Monoisotopic Mass: 241.93837197
• SMILES: c1ccc(c(c1)C(=O)[O-])C(=O)[O-].[K+].[K+]
• Canonical SMILES: [O-]C(=O)c1ccccc1C(=O)[O-].[K+].[K+]
• InChI: InChI=1S/C8H6O4.2K/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: GOMCKELMLXHYHH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium benzene-1,2-dicarboxylate
• IUPAC Traditional name: dipotassium phthalate
• Synonyms: Phthalic acid dipotassium salt; 邻苯二甲酸 二钾盐

Database IDs

• CAS Number: 4409-98-7
• EC Number: 224-561-8
• MDL Number: MFCD00040595
• PubChem SID: 162239924; 24863446
• PubChem CID: 78125

CALCULATED PROPERTIES

• Acid pKa: 2.9412112
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.533879
• 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

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: C6H4-1,2-(CO2K)2

DETAILS

Sigma Aldrich - 376485

Packaging
25, 100 g in poly bottle