2-(4-chlorophenyl)propanedioic acid

• ChemBase ID: 797907
• Molecular Formular: C9H7ClO4
• Molecular Mass: 214.60248
• Monoisotopic Mass: 214.00328638
• SMILES: OC(=O)C(C(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C(c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C9H7ClO4/c10-6-3-1-5(2-4-6)7(8(11)12)9(13)14/h1-4,7H,(H,11,12)(H,13,14)
• InChIKey: HCEMITLHDQCRBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)propanedioic acid
• IUPAC Traditional name: 2-(4-chlorophenyl)propanedioic acid
• Synonyms: 2-(4-chlorophenyl)malonic acid

Database IDs

• CAS Number: 19677-37-3

CALCULATED PROPERTIES

• Acid pKa: 2.4098516
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.26171
• LogD (pH = 7.4): -3.3682044
• Log P: 1.9497176
• Molar Refractivity: 48.4621 cm^3
• Polarizability: 18.903605 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 97%