1,3-diethyl 2-(4-chlorophenyl)propanedioate

• ChemBase ID: 287182
• Molecular Formular: C13H15ClO4
• Molecular Mass: 270.7088
• Monoisotopic Mass: 270.06588664
• SMILES: O=C(OCC)C(c1ccc(Cl)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1)Cl)C(=O)OCC
• InChI: InChI=1S/C13H15ClO4/c1-3-17-12(15)11(13(16)18-4-2)9-5-7-10(14)8-6-9/h5-8,11H,3-4H2,1-2H3
• InChIKey: PPESOPZGUSEQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(4-chlorophenyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(4-chlorophenyl)propanedioate
• Synonyms: Diethyl 2-(4-chlorophenyl)malonate

Database IDs

• CAS Number: 19677-37-3
• PubChem SID: 180672713
• PubChem CID: 267418

CALCULATED PROPERTIES

• Acid pKa: 12.853225
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9551218
• LogD (pH = 7.4): 2.95512
• Log P: 2.9551218
• Molar Refractivity: 67.4975 cm^3
• Polarizability: 26.6671 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%