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7439-69-2 molecular structure
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dibutyl (diethylcarbamoyl)phosphonate

ChemBase ID: 301963
Molecular Formular: C13H28NO4P
Molecular Mass: 293.339481
Monoisotopic Mass: 293.17559501
SMILES and InChIs

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

Cite this record

CBID:301963 http://www.chembase.cn/molecule-301963.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
7439-69-2
EC Number
231-094-3
MDL Number
MFCD00039952
Beilstein Number
1796281

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1673915  LogD (pH = 7.4) 3.1673915 
Log P 3.1673915  Molar Refractivity 76.8977 cm3
Polarizability 30.59001 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
132-134°C/1mm expand Show data source
Refractive Index
1.4530 expand Show data source
TSCA Listed
expand Show data source
Purity
94% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • 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).
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PATENTS

PATENTS

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INTERNET

INTERNET

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