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1145-93-3 molecular structure
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diethyl [(4-methoxyphenyl)methyl]phosphonate

ChemBase ID: 90317
Molecular Formular: C12H19O4P
Molecular Mass: 258.250621
Monoisotopic Mass: 258.10209572
SMILES and InChIs

SMILES:
O(c1ccc(cc1)CP(=O)(OCC)OCC)C
Canonical SMILES:
CCOP(=O)(Cc1ccc(cc1)OC)OCC
InChI:
InChI=1S/C12H19O4P/c1-4-15-17(13,16-5-2)10-11-6-8-12(14-3)9-7-11/h6-9H,4-5,10H2,1-3H3
InChIKey:
NKARVHNAACNYGE-UHFFFAOYSA-N

Cite this record

CBID:90317 http://www.chembase.cn/molecule-90317.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
diethyl [(4-methoxyphenyl)methyl]phosphonate
IUPAC Traditional name
diethyl (4-methoxyphenyl)methylphosphonate
Synonyms
[(4-Methoxyphenyl)methyl]phosphonic acid diethyl ester
Diethyl 4-methoxybenzylphosphonate
Diethyl (4-methoxybenzyl)phosphonate
4-Methoxybenzylphosphonic acid diethyl ester
4-甲氧基苄基膦酸二乙酯
4-甲氧基苯基磷酸二乙酯
CAS Number
1145-93-3
EC Number
214-548-5
MDL Number
MFCD00015662
Beilstein Number
2125148
PubChem SID
24874531
162077137
PubChem CID
4063826

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4063826 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1436086  LogD (pH = 7.4) 2.1436086 
Log P 2.1436086  Molar Refractivity 66.8394 cm3
Polarizability 26.73793 Å3 Polar Surface Area 44.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
136-138°C/0.7mm expand Show data source
136-138°C/0.7mm expand Show data source
155 °C/0.5 mmHg(lit.) expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
110 °C expand Show data source
230 °F expand Show data source
Density
1.5 expand Show data source
1.5 g/mL at 25 °C(lit.) expand Show data source
1.500 expand Show data source
Refractive Index
1.5045 expand Show data source
n20/D 1.504(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
≥98% expand Show data source
98+% expand Show data source
Linear Formula
CH3OC6H4CH2P(O)(OC2H5)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 526088 external link
Packaging
25 g in glass bottle
Application
Reactant for synthesis of:
• γ -Monofluorinated goniothalamin analogs via ring-opening hydrofluorination1
• Stilbenoid derivatives with neuroprotective activity2,3
• Resveratrol-chroman hybrids with antioxidant activity4
• Oligostilbenoids using regioselective cyclodehydration and arylation5
• Resveratrol fatty alcohols with effects on differentiation of neural stem cells and modulation of neuroinflammation6

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Used in synthesis of C-aryl glycosides: J. Org. Chem., 57, 5670 (1992).
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PATENTS

PATENTS

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INTERNET

INTERNET

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