benzyl 3-[(dichlorophosphoryl)oxy]propanoate

• ChemBase ID: 167153
• Molecular Formular: C10H11Cl2O4P
• Molecular Mass: 297.071701
• Monoisotopic Mass: 295.97720082
• SMILES: C(OP(=O)(Cl)Cl)CC(=O)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)CCOP(=O)(Cl)Cl
• InChI: InChI=1S/C10H11Cl2O4P/c11-17(12,14)16-7-6-10(13)15-8-9-4-2-1-3-5-9/h1-5H,6-8H2
• InChIKey: YZIFKIFHZDTHEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-[(dichlorophosphoryl)oxy]propanoate
• IUPAC Traditional name: benzyl 3-[(dichlorophosphoryl)oxy]propanoate
• Synonyms: 3-[(Dichlorophosphinyl)oxy]propanoic Acid Benzyl Ester

Database IDs

• CAS Number: 84681-46-9
• PubChem SID: 162261286
• PubChem CID: 13093132

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4740129
• LogD (pH = 7.4): 2.4740129
• Log P: 2.4740129
• Molar Refractivity: 66.4433 cm^3
• Polarizability: 26.381742 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane,
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - D435870

Cyclophospamide intermediate.

REFERENCES

• Misiura, K., et al.: J. Med. Chem., 26, 674 (1983)