dibutyl chlorophosphonate

• ChemBase ID: 167010
• Molecular Formular: C8H18ClO3P
• Molecular Mass: 228.653481
• Monoisotopic Mass: 228.06820875
• SMILES: CCCCOP(=O)(OCCCC)Cl
• Canonical SMILES: CCCCOP(=O)(OCCCC)Cl
• InChI: InChI=1S/C8H18ClO3P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3
• InChIKey: ZJEHRMYJNACSLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibutyl chlorophosphonate
• IUPAC Traditional name: dibutyl chlorophosphonate
• Synonyms: Phosphorochloridic Acid Dibutyl Ester; Dibutoxychlorophosphine Oxide; Dibutoxyphosphoryl Chloride; Dibutyl Chlorophosphate; Dibutyl phosphorochloridate; NSC 2649; Di-n-Butyl Phosphorochloridate

Database IDs

• CAS Number: 819-43-2
• PubChem SID: 162261143
• PubChem CID: 94784

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1490119
• LogD (pH = 7.4): 3.1490119
• Log P: 3.1490119
• Molar Refractivity: 54.9354 cm^3
• Polarizability: 22.100872 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Colourless Oil

Safety Information

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

DETAILS

Toronto Research Chemicals - D429450

A phosphorylating agent.

REFERENCES

• Nachmansohn, et al.: Adv. Enzymology, 12, 259 (1951)