2-chlorobenzene-1,4-dicarboxylic acid

• ChemBase ID: 292473
• Molecular Formular: C8H5ClO4
• Molecular Mass: 200.5759
• Monoisotopic Mass: 199.98763632
• SMILES: OC(=O)c1ccc(C(=O)O)c(Cl)c1
• Canonical SMILES: OC(=O)c1ccc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C8H5ClO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: ZPXGNBIFHQKREO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobenzene-1,4-dicarboxylic acid
• IUPAC Traditional name: 2-chlorobenzene-1,4-dicarboxylic acid
• Synonyms: 2-Chloroterephthalic acid

Database IDs

• CAS Number: 1967-31-3
• PubChem SID: 180678004
• PubChem CID: 74785

CALCULATED PROPERTIES

• Acid pKa: 2.561084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.289237
• LogD (pH = 7.4): -4.67151
• Log P: 1.8924563
• Molar Refractivity: 45.3752 cm^3
• Polarizability: 17.069822 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%