4-chlorobenzene-1,3-dicarboxylic acid

• ChemBase ID: 35517
• Molecular Formular: C8H5ClO4
• Molecular Mass: 200.5759
• Monoisotopic Mass: 199.98763632
• SMILES: c1(cc(C(=O)O)ccc1Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C8H5ClO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: APLYBKHRTXFIBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobenzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 4-chlorobenzene-1,3-dicarboxylic acid
• Synonyms: 4-Chloroisophthalic acid

Database IDs

• CAS Number: 2845-85-4
• MDL Number: MFCD12027303
• PubChem SID: 160998824
• PubChem CID: 349658

CALCULATED PROPERTIES

• Acid pKa: 2.8092453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1444771
• LogD (pH = 7.4): -4.704982
• Log P: 1.8924563
• Molar Refractivity: 45.3752 cm^3
• Polarizability: 17.072031 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false