dibenzyl chlorophosphonate

• ChemBase ID: 166923
• Molecular Formular: C14H14ClO3P
• Molecular Mass: 296.685921
• Monoisotopic Mass: 296.03690862
• SMILES: O(P(=O)(OCc1ccccc1)Cl)Cc1ccccc1
• Canonical SMILES: ClP(=O)(OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C14H14ClO3P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2
• InChIKey: YADJFRGSGWGMNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibenzyl chlorophosphonate
• IUPAC Traditional name: dibenzyl chlorophosphonate
• Synonyms: Chlorophosphoric Acid Dibenzyl Ester; Dibenzyl Phosphorochloridate; Dibenzylphosphoryl Chloride, [95%], in benzene - 10% w/v

Database IDs

• CAS Number: 538-37-4
• PubChem SID: 162261056
• PubChem CID: 4641201

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9501603
• LogD (pH = 7.4): 3.9501603
• Log P: 3.9501603
• Molar Refractivity: 76.4134 cm^3
• Polarizability: 30.152487 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Benzene; Chloroform
• Apperance: [95%] in Benzene - 10% w/v

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D418200

Please note that this product is shipped in a cooler.

REFERENCES

• Atherton, F.R., et al.: JCS, 382 (1945)