1,3-diethyl 2-(4-chloro-2-fluorophenyl)propanedioate

• ChemBase ID: 95945
• Molecular Formular: C13H14ClFO4
• Molecular Mass: 288.6992632
• Monoisotopic Mass: 288.05646483
• SMILES: O=C(C(c1c(cc(cc1)Cl)F)C(=O)OCC)OCC
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1F)Cl)C(=O)OCC
• InChI: InChI=1S/C13H14ClFO4/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: GIIOUPXFNIJXSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01570544
• PubChem SID: 162082594
• PubChem CID: 2780682

CALCULATED PROPERTIES

• Acid pKa: 3.8451562
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4456967
• LogD (pH = 7.4): 0.057149045
• Log P: 3.0978236
• Molar Refractivity: 67.7139 cm^3
• Polarizability: 26.43854 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant