tetrachlorobenzene-1,2-dicarboxylic acid

• ChemBase ID: 287501
• Molecular Formular: C8H2Cl4O4
• Molecular Mass: 303.91108
• Monoisotopic Mass: 301.87071926
• SMILES: OC(=O)c1c(C(=O)O)c(Cl)c(Cl)c(Cl)c1Cl
• Canonical SMILES: OC(=O)c1c(C(=O)O)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)
• InChIKey: WZHHYIOUKQNLQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrachlorobenzene-1,2-dicarboxylic acid
• IUPAC Traditional name: tetrachlorophthalic acid
• Synonyms: 3,4,5,6-Tetrachlorophthalic acid

Database IDs

• CAS Number: 632-58-6
• MDL Number: MFCD00053309
• PubChem SID: 180673032
• PubChem CID: 12442

CALCULATED PROPERTIES

• Acid pKa: 1.6583408
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9313509
• LogD (pH = 7.4): -2.8267822
• Log P: 3.7045903
• Molar Refractivity: 59.7896 cm^3
• Polarizability: 23.161812 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%