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

• ChemBase ID: 93635
• Molecular Formular: C13H14F2O4
• Molecular Mass: 272.2446664
• Monoisotopic Mass: 272.08601537
• SMILES: Fc1c(ccc(c1)F)C(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1F)F)C(=O)OCC
• InChI: InChI=1S/C13H14F2O4/c1-3-18-12(16)11(13(17)19-4-2)9-6-5-8(14)7-10(9)15/h5-7,11H,3-4H2,1-2H3
• InChIKey: DPEHSLFAPHENRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(2,4-difluorophenyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(2,4-difluorophenyl)propanedioate
• Synonyms: Diethyl 2-(2,4-difluorophenyl)propane-1,3-dioate; Diethyl 2-(2,4-difluorophenyl)malonate

Database IDs

• CAS Number: 137186-30-2
• MDL Number: MFCD04039207
• PubChem SID: 162080320
• PubChem CID: 2782659

CALCULATED PROPERTIES

• Acid pKa: 3.8137972
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.95455265
• LogD (pH = 7.4): -0.4135427
• Log P: 2.6364808
• Molar Refractivity: 63.1255 cm^3
• Polarizability: 24.27991 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant