diethyl [(4-nitrophenyl)methyl]phosphonate

• ChemBase ID: 74938
• Molecular Formular: C11H16NO5P
• Molecular Mass: 273.222201
• Monoisotopic Mass: 273.07660925
• SMILES: P(=O)(OCC)(OCC)Cc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCOP(=O)(Cc1ccc(cc1)[N+](=O)[O-])OCC
• InChI: InChI=1S/C11H16NO5P/c1-3-16-18(15,17-4-2)9-10-5-7-11(8-6-10)12(13)14/h5-8H,3-4,9H2,1-2H3
• InChIKey: FORMFFDDQMCTCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [(4-nitrophenyl)methyl]phosphonate
• IUPAC Traditional name: diethyl (4-nitrophenyl)methylphosphonate
• Synonyms: 4-[(Diethoxyphosphoryl)methyl]nitrobenzene; Diethyl (4-nitrobenzyl)phosphonate

Database IDs

• CAS Number: 2609-49-6
• MDL Number: MFCD00047747
• PubChem SID: 162039856
• PubChem CID: 256065

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2955859
• LogD (pH = 7.4): 2.2955859
• Log P: 2.2955859
• Molar Refractivity: 67.7009 cm^3
• Polarizability: 26.162374 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 151°C/0.1mm

Safety Information

• Storage Warning: Irritant