tetrachlorobenzene-1,4-dicarboxylic acid

• ChemBase ID: 90023
• Molecular Formular: C8H2Cl4O4
• Molecular Mass: 303.91108
• Monoisotopic Mass: 301.87071926
• SMILES: Clc1c(c(c(c(c1Cl)C(=O)O)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O
• InChI: InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)
• InChIKey: KZCBXHSWMMIEQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrachlorobenzene-1,4-dicarboxylic acid
• IUPAC Traditional name: tetrachlorobenzene-1,4-dicarboxylic acid
• Synonyms: 2,3,5,6-Tetrachlorobenzene-1,4-dicarboxylic acid; Tetrachloroterephthalic acid

Database IDs

• CAS Number: 2136-79-0
• PubChem SID: 162076878
• PubChem CID: 16493

CALCULATED PROPERTIES

• Acid pKa: 1.0450243
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.804857
• LogD (pH = 7.4): -3.3420608
• Log P: 3.7045903
• Molar Refractivity: 59.7896 cm^3
• Polarizability: 23.15827 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive