CAS No.78-38-6,DIETHYL ETHYLPHOSPHONATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	78-38-6
Name:	DIETHYL ETHYLPHOSPHONATE
Article Data:	141

Formula:	C₆H₁₅O₃P
Molecular Weight:	166.157
Synonyms:	Ethanephosphonic acid, diethyl ester;Phosphonic acid, ethyl-, diethyl ester;CCRIS 6230;AI3-18558;HSDB 2560;NSC 2671;1-[Ethoxy(ethyl)phosphoryl]oxyethane;
EINECS:	201-111-9
Density:	1.01 g/cm³
Boiling Point:	198 °C at 760 mmHg
Flash Point:	92.7 °C
Solubility:	Miscible with water or organic solvents
Appearance:	Colorless liquid with a mild odor
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	37/39-26
Transport Information:	UN 3082 9/PG 3
PSA:	45.34000
LogP:	2.27240

Synthetic route

: 74-96-4
ethyl bromide

: 122-52-1
triethyl phosphite

: 78-38-6
ethylphosphonic acid diethyl ester

Conditions

Conditions	Yield
at 180 - 200℃; for 0.416667h; Michaelis-Arbuzov reaction; microwave irradiation;	100%
at 100℃; for 12h; reaction de Michaelis Arbuzov'a;	95%
for 24h; Michaelis-Arbuzov Synthesis; Reflux;	80%
In neat (no solvent) at 150℃; for 0.833333h; Temperature; Arbuzov Reaction; Flow reactor;	5%
at 150℃; for 4h; Arbuzov Reaction;

: 75-03-6
ethyl iodide

: 122-52-1
triethyl phosphite

: 78-38-6
ethylphosphonic acid diethyl ester

Conditions

Conditions	Yield
In neat (no solvent) at 150℃; for 0.833333h; Temperature; Arbuzov Reaction; Flow reactor;	99%
for 3h; Heating;	98%
for 3h; Reflux;	98%

: 1765-40-8
(bromomethyl)pentafluorobenzene

: 122-52-1
triethyl phosphite

A: 78-38-6
ethylphosphonic acid diethyl ester

B: 2,3,4,5,6-pentafluorobenzylphosphonic acid ethyl ester

Conditions

Conditions	Yield
at 160℃; for 12h;	A n/a B 99%

...Expand

: 100-39-0
benzyl bromide

: 122-52-1
triethyl phosphite

A: 74-96-4
ethyl bromide

B: 78-38-6
ethylphosphonic acid diethyl ester

C: 1080-32-6
O,O-diethyl benzylphosphonate

Conditions

Conditions	Yield
at 140℃; for 0.25h; Michaelis-Arbuzov reaction; microwave irradiation;	A n/a B n/a C 98%

...Expand

: ethyl 4-(diethoxyphosphorylmethyl)-5-(iodomethyl)furan-3-carboxylate

: 122-52-1
triethyl phosphite

A: 78-38-6
ethylphosphonic acid diethyl ester

B: ethyl 4,5-bis-(diethoxyphosphorylmethyl)furan-3-carboxylate

C: 75-03-6
ethyl iodide

Conditions

Conditions	Yield
at 90 - 170℃; for 0.166667h; Arbuzov Reaction;	A n/a B 98% C n/a

...Expand

: 122-52-1
triethyl phosphite

A: 64-67-5
diethyl sulfate

B: 78-40-0
triethyl phosphate

C: 78-38-6
ethylphosphonic acid diethyl ester

Conditions

Conditions	Yield
With sulfur trioxide In dichloromethane at -78℃;	A 97% B 2% C 1%
With sulfur trioxide In dichloromethane at -78℃;	A 17% B 55% C 28%

...Expand

: 64-17-5
ethanol

: 1066-50-8
Ethylphosphonic dichloride

: 78-38-6
ethylphosphonic acid diethyl ester

Conditions

Conditions	Yield
With aluminum oxide at 20℃;	96%

: 78-40-0
triethyl phosphate

: 811-49-4
ethyllithium

: 78-38-6
ethylphosphonic acid diethyl ester

Conditions

Conditions	Yield
In tetrahydrofuran at -78 - 0℃;	95%

: 122-52-1
triethyl phosphite

: 78-38-6
ethylphosphonic acid diethyl ester

Conditions

Conditions	Yield
With iodine for 24h; Heating;	95%
With trifluorormethanesulfonic acid at 60℃; for 16h; Reagent/catalyst; Schlenk technique; Inert atmosphere;	95%
With diiodomethane at 100℃; for 120h;	67%
With trimethylsilyl iodide at 80℃; Inert atmosphere;	25%
With trifluorormethanesulfonic acid at 60℃; for 16h; Reagent/catalyst; Temperature; Time; Inert atmosphere;

: 111-25-1
1-bromo-hexane

: 122-52-1
triethyl phosphite

A: 78-40-0
triethyl phosphate

B: 78-38-6
ethylphosphonic acid diethyl ester

C: 16165-66-5
diethyl hexylphosphonate

Conditions

Conditions	Yield
at 170℃; for 12h; Inert atmosphere; Dean-Stark;	A n/a B n/a C 95%

...Expand

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Specification

The Diethyl ethylphosphonate with CAS registry number of 78-38-6 is also known as Phosphonic acid,P-ethyl-, diethyl ester. The IUPAC name is 1-[Ethoxy(ethyl)phosphoryl]oxyethane. Its EINECS registry number is 201-111-9. In addition, the formula is C₆H₁₅O₃P and the molecular weight is 166.16. This chemcial is a colorless liquid with a mild odor and it is used as efficient organic phosphorus flame retardant which can be added extensively in a variety of rigid foam.

Physical properties about Diethyl ethylphosphonate are: (1)ACD/LogP: 0.82; (2)ACD/LogD (pH 5.5): 0.82; (3)ACD/LogD (pH 7.4): 0.82; (4)ACD/BCF (pH 5.5): 2.46; (5)ACD/BCF (pH 7.4): 2.46; (6)ACD/KOC (pH 5.5): 66.29; (7)ACD/KOC (pH 7.4): 66.29; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 5; (10)Index of Refraction: 1.403; (11)Molar Refractivity: 40.21 cm³; (12)Molar Volume: 164.4 cm³; (13)Surface Tension: 29.2 dyne/cm; (14)Density: 1.01 g/cm³; (15)Flash Point: 92.7 °C; (16)Enthalpy of Vaporization: 41.64 kJ/mol; (17)Boiling Point: 198 °C at 760 mmHg; (18)Vapour Pressure: 0.518 mmHg at 25 °C.

Preparation of Diethyl ethylphosphonate. Firstly, ethanol, methyl red are mixed with solvent and the mixture is added to the reactor. Then ammonia is passed into the reaction solution under stirring at the temperature of 0 °C. Dropping phosphorus trichloride slowly at the same time. The reaction needs 2-3 hours with the reaction temperature of 0-10 °C. Secondly, the reaction mixture is dissolved in water. After solvent recovery by vacuum distillation, the reservoir is vacuum distillated to collect triethyl phosphite at 52-53 °C with the yield of 70-75%. At last, product is obtained by isomerization reaction with catalyst.

Diethyl ethylphosphonate isprepared by reaction of ethanol, methyl red, solvent and ammonia.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable gloves and eye/face protection. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCOP(=O)(CC)OCC
2. InChI: InChI=1S/C6H15O3P/c1-4-8-10(7,6-3)9-5-2/h4-6H2,1-3H3
3. InChIKey: AATNZNJRDOVKDD-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	2500mg/kg (2500mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA	"Spravochnik po Toksikologii i Gigienicheskim Normativam Vol. -, Pg. 120, 1999.
rat	LD50	oral	2330mg/kg (2330mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA	"Spravochnik po Toksikologii i Gigienicheskim Normativam Vol. -, Pg. 120, 1999.