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2609-49-6 molecular structure
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diethyl [(4-nitrophenyl)methyl]phosphonate

ChemBase ID: 74938
Molecular Formular: C11H16NO5P
Molecular Mass: 273.222201
Monoisotopic Mass: 273.07660925
SMILES and InChIs

SMILES:
P(=O)(OCC)(OCC)Cc1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
CCOP(=O)(Cc1ccc(cc1)[N+](=O)[O-])OCC
InChI:
InChI=1S/C11H16NO5P/c1-3-16-18(15,17-4-2)9-10-5-7-11(8-6-10)12(13)14/h5-8H,3-4,9H2,1-2H3
InChIKey:
FORMFFDDQMCTCT-UHFFFAOYSA-N

Cite this record

CBID:74938 http://www.chembase.cn/molecule-74938.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
diethyl [(4-nitrophenyl)methyl]phosphonate
IUPAC Traditional name
diethyl (4-nitrophenyl)methylphosphonate
Synonyms
4-[(Diethoxyphosphoryl)methyl]nitrobenzene
Diethyl (4-nitrobenzyl)phosphonate
CAS Number
2609-49-6
MDL Number
MFCD00047747
PubChem SID
162039856
PubChem CID
256065

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 256065 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2955859  LogD (pH = 7.4) 2.2955859 
Log P 2.2955859  Molar Refractivity 67.7009 cm3
Polarizability 26.162374 Å3 Polar Surface Area 81.35 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
151°C/0.1mm expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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