dibutyl (diethylcarbamoyl)phosphonate

• ChemBase ID: 301963
• Molecular Formular: C13H28NO4P
• Molecular Mass: 293.339481
• Monoisotopic Mass: 293.17559501
• SMILES: CCCCOP(=O)(C(=O)N(CC)CC)OCCCC
• Canonical SMILES: CCCCOP(=O)(C(=O)N(CC)CC)OCCCC
• InChI: InChI=1S/C13H28NO4P/c1-5-9-11-17-19(16,18-12-10-6-2)13(15)14(7-3)8-4/h5-12H2,1-4H3
• InChIKey: VIZPJAFCJKGFQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibutyl (diethylcarbamoyl)phosphonate
• IUPAC Traditional name: dibutyl diethylcarbamoylphosphonate
• Synonyms: Di-n-butyl N,N-diethylcarbamoylphosphonate; N,N-二乙基氨基甲酰磷酸二正丁酯

Database IDs

• CAS Number: 7439-69-2
• EC Number: 231-094-3
• MDL Number: MFCD00039952
• Beilstein Number: 1796281

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1673915
• LogD (pH = 7.4): 3.1673915
• Log P: 3.1673915
• Molar Refractivity: 76.8977 cm^3
• Polarizability: 30.59001 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132-134°C/1mm
• Refractive Index: 1.4530

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 94%

REFERENCES

• Bidentate ligand, useful for extracting, e.g. lanthanide and actinide trivalent cations, into organic solvents: J. Inorg. Nucl. Chem., 25, 833 (1963); 30, 3281 (1970); 32, 3081, 3089 (1970); Anal. Chem., 42, 1073 (1970).