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3277-27-8 molecular structure
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diethyl benzoylphosphonate

ChemBase ID: 74941
Molecular Formular: C11H15O4P
Molecular Mass: 242.208161
Monoisotopic Mass: 242.07079559
SMILES and InChIs

SMILES:
P(=O)(OCC)(OCC)C(=O)c1ccccc1
Canonical SMILES:
CCOP(=O)(C(=O)c1ccccc1)OCC
InChI:
InChI=1S/C11H15O4P/c1-3-14-16(13,15-4-2)11(12)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChIKey:
TZAMQIAPGYOUKF-UHFFFAOYSA-N

Cite this record

CBID:74941 http://www.chembase.cn/molecule-74941.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
diethyl benzoylphosphonate
IUPAC Traditional name
diethyl benzoylphosphonate
Synonyms
Diethyl(phenyloxomethyl)phosphonate
Diethyl benzoylphosphonate
苯甲酰膦酸二乙酯
CAS Number
3277-27-8
MDL Number
MFCD00015137
PubChem SID
24868432
162039859
PubChem CID
220226

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 220226 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1698747  LogD (pH = 7.4) 2.1698747 
Log P 2.1698747  Molar Refractivity 61.3509 cm3
Polarizability 24.284456 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
186 °C(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.156 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.508(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
C6H5COP(O)(OC2H5)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 448796 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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