bis(2,4-dichlorophenyl) chlorophosphonate

• ChemBase ID: 162266
• Molecular Formular: C12H6Cl5O3P
• Molecular Mass: 406.413001
• Monoisotopic Mass: 403.84971908
• SMILES: O(c1ccc(cc1Cl)Cl)P(=O)(Oc1c(cc(cc1)Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)OP(=O)(Oc1ccc(cc1Cl)Cl)Cl
• InChI: InChI=1S/C12H6Cl5O3P/c13-7-1-3-11(9(15)5-7)19-21(17,18)20-12-4-2-8(14)6-10(12)16/h1-6H
• InChIKey: RHQSBXZVIMBYKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,4-dichlorophenyl) chlorophosphonate
• IUPAC Traditional name: bis(2,4-dichlorophenyl) chlorophosphonate
• Synonyms: Phosphorochloridic Acid Bis(2,4-dichlorophenyl) Ester; Bis(2,4-dichlorophenol) Phosphorochloridate; Bis(2,4-dichlorophenyl) Phosphorochloridate; Bis(2,4-dichlorophenyl) Chlorophosphate; Bis(2,4-dichlorophenyl) phosphorochloridate

Database IDs

• CAS Number: 14254-41-2
• MDL Number: MFCD00674034
• PubChem SID: 162256401
• PubChem CID: 5012072

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.2333097
• LogD (pH = 7.4): 6.2333097
• Log P: 6.2333097
• Molar Refractivity: 85.9626 cm^3
• Polarizability: 34.27943 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - B426215

A phosphate catalyst used in the direct conversion of alcohols to azides via activation. It also acts as a coupling agent in the synthesis of oligonucleotide phosphorodithioates.

REFERENCES

• Yu, C. et al.: Org. Lett., 2, 1959 (2000)
• Kamaike, K. et al.: Nucleic Acids. Res. Supp., 3, 93 (2000)