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5823-12-1 molecular structure
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ethyl 2,2-dichloro-2-(diethoxyphosphoryl)acetate

ChemBase ID: 150419
Molecular Formular: C8H15Cl2O5P
Molecular Mass: 293.081461
Monoisotopic Mass: 292.00341557
SMILES and InChIs

SMILES:
CCOC(=O)C(P(=O)(OCC)OCC)(Cl)Cl
Canonical SMILES:
CCOC(=O)C(P(=O)(OCC)OCC)(Cl)Cl
InChI:
InChI=1S/C8H15Cl2O5P/c1-4-13-7(11)8(9,10)16(12,14-5-2)15-6-3/h4-6H2,1-3H3
InChIKey:
PNIZABWIGNVQCB-UHFFFAOYSA-N

Cite this record

CBID:150419 http://www.chembase.cn/molecule-150419.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2,2-dichloro-2-(diethoxyphosphoryl)acetate
IUPAC Traditional name
ethyl 2,2-dichloro-2-(diethoxyphosphoryl)acetate
Synonyms
Triethyl 2,2-dichloro-2-phosphonoacetate
2,2-二氯-2-膦酰基乙酸三乙酯
CAS Number
5823-12-1
MDL Number
MFCD00192517
PubChem SID
24864863
162244580
PubChem CID
3587902

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
400025 external link Add to cart Please log in.
Data Source Data ID
PubChem 3587902 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3399196  LogD (pH = 7.4) 2.3399196 
Log P 2.3399196  Molar Refractivity 62.2186 cm3
Polarizability 24.924479 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
84-86 °C/0.01 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.289 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.456(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
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
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
98% expand Show data source
Linear Formula
(C2H5O)2P(O)CCl2CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 400025 external link
Packaging
5 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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