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

• ChemBase ID: 93636
• Molecular Formular: C13H15FO4
• Molecular Mass: 254.2542032
• Monoisotopic Mass: 254.09543718
• SMILES: O=C(OCC)C(c1ccc(cc1)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1)F)C(=O)OCC
• InChI: InChI=1S/C13H15FO4/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: QHPZGTQIXUSMBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2965-90-4
• MDL Number: MFCD04039208
• PubChem SID: 162080321
• PubChem CID: 2782660

CALCULATED PROPERTIES

• Acid pKa: 4.698836
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6306152
• LogD (pH = 7.4): -0.08844209
• Log P: 2.493779
• Molar Refractivity: 62.9091 cm^3
• Polarizability: 24.48991 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 161-162°C/15mm
• Refractive Index: 1.4774

Safety Information

• Storage Warning: Harmful/Irritant