1,3-dimethyl 2-(4-chlorophenoxy)propanedioate

• ChemBase ID: 40794
• Molecular Formular: C11H11ClO5
• Molecular Mass: 258.65504
• Monoisotopic Mass: 258.02950113
• SMILES: C(C(=O)OC)(C(=O)OC)Oc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)C(C(=O)OC)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C11H11ClO5/c1-15-10(13)9(11(14)16-2)17-8-5-3-7(12)4-6-8/h3-6,9H,1-2H3
• InChIKey: QAZOUQVJXMWOAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-(4-chlorophenoxy)propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-(4-chlorophenoxy)propanedioate
• Synonyms: Dimethyl 2-(4-chlorophenoxy)malonate

Database IDs

• MDL Number: MFCD00793776
• PubChem SID: 162045557
• PubChem CID: 2763651

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1837087
• LogD (pH = 7.4): 2.1837087
• Log P: 2.1837087
• Molar Refractivity: 58.9289 cm^3
• Polarizability: 23.746836 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.361681

PROPERTIES

Physical Property

• Melting Point: 77 - 79 °C; 77-79°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%