4-chlorobenzene-1,2-dicarboxylic acid

• ChemBase ID: 110644
• Molecular Formular: C8H5ClO4
• Molecular Mass: 200.5759
• Monoisotopic Mass: 199.98763632
• SMILES: OC(=O)c1ccc(Cl)cc1C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C8H5ClO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: DVIPPHSQIBKWSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobenzene-1,2-dicarboxylic acid
• IUPAC Traditional name: 4-chlorobenzene-1,2-dicarboxylic acid
• Synonyms: 4-Chlorophthalic acid; p-CHLOROPHTHALIC ACID

Database IDs

• CAS Number: 89-20-3
• MDL Number: MFCD00044755
• PubChem SID: 162095981
• PubChem CID: 6964

CALCULATED PROPERTIES

• Acid pKa: 2.8254251
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0822517
• LogD (pH = 7.4): -3.5967686
• Log P: 1.8924563
• Molar Refractivity: 45.3752 cm^3
• Polarizability: 17.058298 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 55%; 95+%

DETAILS

MP Biomedicals - 05215806

MP Biomedicals Rare Chemical collection