2-chlorobenzene-1,3-dicarboxylic acid

• ChemBase ID: 118860
• Molecular Formular: C8H5ClO4
• Molecular Mass: 200.5759
• Monoisotopic Mass: 199.98763632
• SMILES: c1(c(c(C(=O)O)ccc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1Cl)C(=O)O
• InChI: InChI=1S/C8H5ClO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: NJKVZDOEWYNQIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobenzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 2-chlorobenzene-1,3-dicarboxylic acid
• Synonyms: 2-chloroisophthalic acid

Database IDs

• CAS Number: 13049-16-6
• MDL Number: MFCD00156972
• PubChem SID: 162102974
• PubChem CID: 603348

CALCULATED PROPERTIES

• Acid pKa: 2.5784879
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.056937
• LogD (pH = 7.4): -5.040455
• Log P: 1.8924563
• Molar Refractivity: 45.3752 cm^3
• Polarizability: 17.085493 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.848

Product Information

• Purity: 95+%