dimethyl [(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]phosphonate

• ChemBase ID: 74990
• Molecular Formular: C11H12NO5P
• Molecular Mass: 269.190441
• Monoisotopic Mass: 269.04530912
• SMILES: P(=O)(OC)(OC)CN1C(=O)c2c(cccc2)C1=O
• Canonical SMILES: COP(=O)(CN1C(=O)c2c(C1=O)cccc2)OC
• InChI: InChI=1S/C11H12NO5P/c1-16-18(15,17-2)7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3
• InChIKey: WDBHXTMUHJGHAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl [(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]phosphonate
• IUPAC Traditional name: dimethyl (1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methylphosphonate; dimethyl (1,3-dioxoisoindol-2-yl)methylphosphonate
• Synonyms: Dimethyl(phthalimidomethyl)phosphonate; Dimethyl (phthalimidomethyl)phosphonate; 邻苯二甲酰亚氨基甲基膦酸二甲酯

Database IDs

• CAS Number: 28447-26-9
• MDL Number: MFCD00015464
• Beilstein Number: 1476370
• PubChem SID: 162039908
• PubChem CID: 2773790

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7454149
• LogD (pH = 7.4): 0.7454149
• Log P: 0.7454149
• Molar Refractivity: 63.7528 cm^3
• Polarizability: 24.494194 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-120°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%

REFERENCES

• Precursor of dimethyl diazomethylphosphonate, a source of the corresponding carbene: J. Org. Chem., 36, 1379 (1971).