1,3-diethyl 2-(4-fluoro-5-methyl-2-nitrophenyl)propanedioate

• ChemBase ID: 53646
• Molecular Formular: C14H16FNO6
• Molecular Mass: 313.2783432
• Monoisotopic Mass: 313.09616546
• SMILES: c1(c([N+](=O)[O-])cc(c(c1)C)F)C(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(c1cc(C)c(cc1[N+](=O)[O-])F)C(=O)OCC
• InChI: InChI=1S/C14H16FNO6/c1-4-21-13(17)12(14(18)22-5-2)9-6-8(3)10(15)7-11(9)16(19)20/h6-7,12H,4-5H2,1-3H3
• InChIKey: KSDRMZDNRDAPQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(4-fluoro-5-methyl-2-nitrophenyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(4-fluoro-5-methyl-2-nitrophenyl)propanedioate
• Synonyms: 1,3-Diethyl 2-(4-fluoro-5-methyl-2-nitrophenyl)-propanedioate; 1,3-diethyl 2-(4-fluoro-5-methyl-2-nitrophenyl)propanedioate

Database IDs

• MDL Number: MFCD17392917
• PubChem SID: 162058409
• PubChem CID: 51000239

CALCULATED PROPERTIES

• Acid pKa: 9.1631565
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9470901
• LogD (pH = 7.4): 2.9397607
• Log P: 2.9471846
• Molar Refractivity: 75.275 cm^3
• Polarizability: 28.267923 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83 °C; 81-83°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%