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1067-71-6 molecular structure
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diethyl (2-oxopropyl)phosphonate

ChemBase ID: 70732
Molecular Formular: C7H15O4P
Molecular Mass: 194.165361
Monoisotopic Mass: 194.07079559
SMILES and InChIs

SMILES:
C(C(=O)C)P(=O)(OCC)OCC
Canonical SMILES:
CCOP(=O)(CC(=O)C)OCC
InChI:
InChI=1S/C7H15O4P/c1-4-10-12(9,11-5-2)6-7(3)8/h4-6H2,1-3H3
InChIKey:
RSAFKRSMGOSHRK-UHFFFAOYSA-N

Cite this record

CBID:70732 http://www.chembase.cn/molecule-70732.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
diethyl (2-oxopropyl)phosphonate
IUPAC Traditional name
diethyl 2-oxopropylphosphonate
Synonyms
Diethyl (2-oxopropyl)phosphonate
Diethyl(2-oxopropyl)phosphonate
Diethyl (2-oxopropyl)phosphonate
Diethyl (2-oxopropyl)phosphonate
Diethyl acetylmethylphosphonate
(2-氧丙基)膦酸二乙酯
乙酰基甲基膦酸二乙酯
CAS Number
1067-71-6
MDL Number
MFCD00044728
PubChem SID
162036445
24863071
PubChem CID
14028

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 45.6469 cm3 Polarizability 18.47013 Å3
Polar Surface Area 52.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 14.910433 
H Acceptors H Donor
LogD (pH = 5.5) 0.6153858  LogD (pH = 7.4) 0.6153857 
Log P 0.6153858 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
126 °C/9 mmHg(lit.) expand Show data source
129°C/9mm expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
113°C(235°F) expand Show data source
Density
1.01 expand Show data source
1.01 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.433 expand Show data source
n20/D 1.433(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
96% expand Show data source
97% expand Show data source
Linear Formula
CH3COCH2P(O)(OC2H5)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 370479 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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