2,4-difluoro-5-nitrophenyl ethyl carbonate

• ChemBase ID: 112888
• Molecular Formular: C9H7F2NO5
• Molecular Mass: 247.1523864
• Monoisotopic Mass: 247.02922877
• SMILES: [N+](=O)([O-])c1cc(c(cc1F)F)OC(=O)OCC
• Canonical SMILES: [O-][N+](=O)c1cc(OC(=O)OCC)c(cc1F)F
• InChI: InChI=1S/C9H7F2NO5/c1-2-16-9(13)17-8-4-7(12(14)15)5(10)3-6(8)11/h3-4H,2H2,1H3
• InChIKey: NDMDBGDXLSTBFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-5-nitrophenyl ethyl carbonate
• IUPAC Traditional name: 2,4-difluoro-5-nitrophenyl ethyl carbonate
• Synonyms: Ethyl 2,4-difluoro-5-nitrophenoxycarboxylate

Database IDs

• MDL Number: MFCD08443941
• PubChem SID: 162097745
• PubChem CID: 66545087

CALCULATED PROPERTIES

• Acid pKa: 19.92607
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7819939
• LogD (pH = 7.4): 2.7819939
• Log P: 2.7819939
• Molar Refractivity: 51.3201 cm^3
• Polarizability: 18.992647 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 °C

Product Information

• Purity: >95%