2-(3-chlorophenyl)butanedioic acid

• ChemBase ID: 798047
• Molecular Formular: C10H9ClO4
• Molecular Mass: 228.62906
• Monoisotopic Mass: 228.01893645
• SMILES: OC(=O)C(CC(=O)O)c1cc(ccc1)Cl
• Canonical SMILES: OC(=O)CC(c1cccc(c1)Cl)C(=O)O
• InChI: InChI=1S/C10H9ClO4/c11-7-3-1-2-6(4-7)8(10(14)15)5-9(12)13/h1-4,8H,5H2,(H,12,13)(H,14,15)
• InChIKey: OUPCJGJSIKKQND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)butanedioic acid
• IUPAC Traditional name: 2-(3-chlorophenyl)butanedioic acid
• Synonyms: 2-(3-Chloro-phenyl)-succinic acid

Database IDs

• CAS Number: 66041-28-9

CALCULATED PROPERTIES

• Acid pKa: 3.6787355
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37787038
• LogD (pH = 7.4): -3.5755572
• Log P: 1.882352
• Molar Refractivity: 53.0113 cm^3
• Polarizability: 20.719967 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%