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

• ChemBase ID: 286199
• Molecular Formular: C13H15FO4
• Molecular Mass: 254.2542032
• Monoisotopic Mass: 254.09543718
• SMILES: C(c1cc(F)ccc1)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(c1cccc(c1)F)C(=O)OCC
• InChI: InChI=1S/C13H15FO4/c1-3-17-12(15)11(13(16)18-4-2)9-6-5-7-10(14)8-9/h5-8,11H,3-4H2,1-2H3
• InChIKey: BCJJWYVQWSAHQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(3-fluorophenyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(3-fluorophenyl)propanedioate
• Synonyms: 1,3-diethyl 2-(3-fluorophenyl)propanedioate

Database IDs

• MDL Number: MFCD17475904
• PubChem SID: 180671730
• PubChem CID: 12965551

CALCULATED PROPERTIES

• Acid pKa: 11.930647
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4937787
• LogD (pH = 7.4): 2.493766
• Log P: 2.493779
• Molar Refractivity: 62.9091 cm^3
• Polarizability: 24.489895 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.713

Product Information

• Purity: 95%