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1067-74-9 molecular structure
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methyl 2-(diethoxyphosphoryl)acetate

ChemBase ID: 90206
Molecular Formular: C7H15O5P
Molecular Mass: 210.164761
Monoisotopic Mass: 210.06571021
SMILES and InChIs

SMILES:
P(=O)(CC(=O)OC)(OCC)OCC
Canonical SMILES:
CCOP(=O)(CC(=O)OC)OCC
InChI:
InChI=1S/C7H15O5P/c1-4-11-13(9,12-5-2)6-7(8)10-3/h4-6H2,1-3H3
InChIKey:
CTSAXXHOGZNKJR-UHFFFAOYSA-N

Cite this record

CBID:90206 http://www.chembase.cn/molecule-90206.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(diethoxyphosphoryl)acetate
IUPAC Traditional name
methyl 2-(diethoxyphosphoryl)acetate
Synonyms
Diethyl methoxycarbonylmethyl phosphonate
Phosphonoacetic acid diethyl methyl ester
(Methoxycarbonylmethyl) diethoxyphosphine oxide
NSC 147757
[(Methoxycarbonyl)methyl]phosphonic acid diethyl ester
Methyl P,P-diethylphosphonoacetate
Methyl diethylphosphonoacetate
Methyl 2-(diethoxyphosphoryl)acetate
Methyl diethylphosphonoacetate
Methyl (diethoxyphosphoryl)acetate
Diethyl (methoxycarbonylmethyl)phosphonate
Methyl P,P-diethylphosphonoacetate
二乙基磷酰乙酸甲酯
P,P-膦酰基乙酸甲酯二乙酯
膦酰基乙酸甲酯二乙酯
P,P-膦酰基乙酸甲酯二乙酯
CAS Number
1067-74-9
EC Number
213-938-2
MDL Number
MFCD00009081
Beilstein Number
1782397
PubChem SID
24849773
162077044
PubChem CID
66113

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.009193  H Acceptors
H Donor LogD (pH = 5.5) 0.2768087 
LogD (pH = 7.4) 0.2768087  Log P 0.2768087 
Molar Refractivity 46.8649 cm3 Polarizability 19.229486 Å3
Polar Surface Area 61.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
126-128°C/8mm expand Show data source
127-131 °C/9 mmHg(lit.) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
110 °C expand Show data source
230 °F expand Show data source
Density
1.145 expand Show data source
1.145 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4320 expand Show data source
n20/D 1.433 expand Show data source
n20/D 1.433(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥95.0% (GC) expand Show data source
95+% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
(C2H5O)2P(O)CH2CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 158763 external link
Packaging
10, 50 g in glass bottle
Application
Reactant or reagent for:
• Synthesis of branches allylic fluorides1
• Regioselective Diels-Alder reactions to yield antibiotic building blocks2
• Substituted thiophenes and furans synthesis for treatment of type 2 diabetes3
• Stereoselective Diels-Alder cycloaddition reactions4
• Synthesis of pyridone alkaloids with neuritogenic activity5
• Modification of botulinum neurotoxin serotype A protease inhibitors6
• Synthesis of immunosuppressive cyclopentanediol derivatives7
Sigma Aldrich - 79517 external link
Application
Reactant or reagent for:
• Synthesis of branches allylic fluorides1
• Regioselective Diels-Alder reactions to yield antibiotic building blocks2
• Substituted thiophenes and furans synthesis for treatment of type 2 diabetes3
• Stereoselective Diels-Alder cycloaddition reactions4
• Synthesis of pyridone alkaloids with neuritogenic activity5
• Modification of botulinum neurotoxin serotype A protease inhibitors6
• Synthesis of immunosuppressive cyclopentanediol derivatives7

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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