diethyl {[(phenylmethylidene)amino]methyl}phosphonate

• ChemBase ID: 74904
• Molecular Formular: C12H18NO3P
• Molecular Mass: 255.249981
• Monoisotopic Mass: 255.10243007
• SMILES: P(=O)(OCC)(OCC)C/N=C/c1ccccc1
• Canonical SMILES: CCOP(=O)(C/N=C/c1ccccc1)OCC
• InChI: InChI=1S/C12H18NO3P/c1-3-15-17(14,16-4-2)11-13-10-12-8-6-5-7-9-12/h5-10H,3-4,11H2,1-2H3
• InChIKey: REXOGTNRQYAOQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[(phenylmethylidene)amino]methyl}phosphonate
• IUPAC Traditional name: diethyl [(phenylmethylidene)amino]methylphosphonate
• Synonyms: Diethyl [N-(benzylidene)aminomethyl]phosphonate

Database IDs

• CAS Number: 50917-73-2
• MDL Number: MFCD00152991
• PubChem SID: 162039822
• PubChem CID: 9582088

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7155285
• LogD (pH = 7.4): 2.721246
• Log P: 2.7213194
• Molar Refractivity: 68.6343 cm^3
• Polarizability: 26.770372 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - OR10690

Stabilised with ca 0.5% disodium carbonate