1,3-diethyl 2-(5-fluoro-2-nitrophenyl)propanedioate

• ChemBase ID: 814454
• Molecular Formular: C13H14FNO6
• Molecular Mass: 299.2517632
• Monoisotopic Mass: 299.08051539
• SMILES: O(C(=O)C(C(=O)OCC)c1c(ccc(c1)F)[N+](=O)[O-])CC
• Canonical SMILES: CCOC(=O)C(c1cc(F)ccc1[N+](=O)[O-])C(=O)OCC
• InChI: InChI=1S/C13H14FNO6/c1-3-20-12(16)11(13(17)21-4-2)9-7-8(14)5-6-10(9)15(18)19/h5-7,11H,3-4H2,1-2H3
• InChIKey: JJESJQSSPORFPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(5-fluoro-2-nitrophenyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(5-fluoro-2-nitrophenyl)propanedioate
• Synonyms: diethyl 2-(5-fluoro-2-nitrophenyl)malonate

Database IDs

• CAS Number: 1013930-07-8

CALCULATED PROPERTIES

• Acid pKa: 8.348876
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4331496
• LogD (pH = 7.4): 2.3875566
• Log P: 2.433763
• Molar Refractivity: 69.2296 cm^3
• Polarizability: 26.52454 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%