diethyl (4-formylphenyl)phosphonate

• ChemBase ID: 74929
• Molecular Formular: C11H15O4P
• Molecular Mass: 242.208161
• Monoisotopic Mass: 242.07079559
• SMILES: P(=O)(c1ccc(cc1)C=O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(c1ccc(cc1)C=O)OCC
• InChI: InChI=1S/C11H15O4P/c1-3-14-16(13,15-4-2)11-7-5-10(9-12)6-8-11/h5-9H,3-4H2,1-2H3
• InChIKey: KQJAWWYLJCTQNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (4-formylphenyl)phosphonate
• IUPAC Traditional name: diethyl 4-formylphenylphosphonate
• Synonyms: 4-(Diethyoxyphosphoryl)benzaldehyde; Diethyl (4-formylphenyl)phosphonate

Database IDs

• CAS Number: 72436-45-4
• MDL Number: MFCD00272196
• PubChem SID: 162039847
• PubChem CID: 2773714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2947
• LogD (pH = 7.4): 2.2947
• Log P: 2.2947
• Molar Refractivity: 62.2922 cm^3
• Polarizability: 24.260147 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant