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| CAS No.: | 2537-48-6 |
|---|---|
| Name: | Diethyl cyanomethylphosphonate |
| Article Data: | 44 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H12NO3P |
| Molecular Weight: | 177.14 |
| Synonyms: | Cyanomethanephosphonicacid, diethyl ester (6CI);Phosphonic acid, (cyanomethyl)-, diethyl ester(7CI,8CI,9CI);(Cyanomethyl)phosphonicacid diethyl ester;(Diethoxyphosphinyl)acetonitrile;Diethyl (cyanomethyl)phosphonate;NSC 407826;O,O-Diethyl (cyanomethyl)phosphonate; |
| EINECS: | 219-806-0 |
| Density: | 1.122 g/cm3 |
| Boiling Point: | 305.2 °C at 760 mmHg |
| Flash Point: | 117.3 °C |
| Solubility: | Miscible with water, chloroform, terahydrofuran, ethyl acetate and methylene chloride. |
| Appearance: | clear colorless to light yellow liquid |
| Hazard Symbols: |
 Xi, Xn, C
|
| Risk Codes: | 38-36/37/38-20/21/22-34 |
| Safety: | 26-28-36/37/39-23-45-27 |
| Transport Information: | UN 1760 8/PG 2 |
| PSA: | 69.13000 |
| LogP: | 1.77608 |
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| Conditions | Yield |
|---|---|
| at 150℃; for 4h; | 99% |
| at 150℃; for 2h; | 92% |
| for 3h; Arbusov reaction; Heating; | 85% |
| Conditions | Yield |
|---|---|
| for 0.0333333h; Michaelis-Arbuzov reaction; microwave irradiation; | 95% |
| Conditions | Yield |
|---|---|
| Stage #1: acetonitrile With lithium hexamethyldisilazane In tetrahydrofuran; hexane at -78℃; for 0.5h; Metallation; Stage #2: diethyl chlorophosphate In tetrahydrofuran at -78 - 0℃; for 0.25h; Substitution; Stage #3: With hydrogenchloride In tetrahydrofuran; hexane Hydrolysis; Further stages.; | 88% |
| With lithium diisopropyl amide 1.) THF, -30 deg C, 0.5 h, 2.) -30 deg C, 5 h; Yield given. Multistep reaction; | |
| With lithium diisopropyl amide 1.) THF, -80 deg C, 15 min, 2.) THF, from -80 deg C to 0 deg C, 1 h; Multistep reaction; |
- 107-14-2
chloroacetonitrile
- 122-52-1
triethyl phosphite
A
- 75-00-3
chloroethane
B
- 2537-48-6
diethyl 1-cyanomethylphosphonate
| Conditions | Yield |
|---|---|
| at 140 - 180℃; | A n/a B 84.5% |
- 67-56-1
methanol
- 59463-50-2
diazo-cyanomethylphosphonic acid diethyl ester
A
- 2537-48-6
diethyl 1-cyanomethylphosphonate
B
- 59463-48-8
diethyl ((cyanomethoxy)methyl)phosphonate
| Conditions | Yield |
|---|---|
| In water for 3h; Irradiation; Sealed tube; Cooling with ice; | A 66% B 11% |
- 2537-48-6
diethyl 1-cyanomethylphosphonate
| Conditions | Yield |
|---|---|
| With ethyl 4-nitrobenzoate In dimethyl sulfoxide at 24.9℃; Equilibrium constant; |
A
- 2537-48-6
diethyl 1-cyanomethylphosphonate
B
- 334711-70-5
2,2,2-trifluoro-N-(6-methyl-2-pyridinyl)acetamide
| Conditions | Yield |
|---|---|
| With air |
- 2213-63-0
2,3-dichloroquinoxaline
- 77679-10-8
(2-amino-2-thioxoethyl)phosphonic acid diethyl ester
A
- 1062508-50-2
2-chloro-3-[(3-chloro-2-quinoxalinyl)-thio]quinoxaline
B
- 2537-48-6
diethyl 1-cyanomethylphosphonate
| Conditions | Yield |
|---|---|
| With water; barium dihydroxide In 1,4-dioxane at 70℃; for 0.666667h; | 100% |
| Stage #1: diethyl 1-cyanomethylphosphonate With sodium hydride In tetrahydrofuran at 20℃; for 1h; Inert atmosphere; Stage #2: furfural In tetrahydrofuran at 28℃; | |
| Stage #1: diethyl 1-cyanomethylphosphonate With sodium hydride In tetrahydrofuran; mineral oil at 0℃; for 0.5h; Stage #2: furfural In tetrahydrofuran; mineral oil at 0 - 25℃; for 2h; |
- 2537-48-6
diethyl 1-cyanomethylphosphonate
- 6836-19-7
7-Methoxy-1-tetralone
- 127299-26-7
(7-methoxy-3,4-dihydro-2H-naphthalene-1-ylidene)acetonitrile
| Conditions | Yield |
|---|---|
| With sodium methylate In methanol at -20 - -10℃; for 24h; Reagent/catalyst; Wittig Rearrangement; | 100% |
| Stage #1: diethyl 1-cyanomethylphosphonate With potassium hydroxide In dimethyl sulfoxide at 15 - 25℃; for 1h; Industry scale; Stage #2: 7-Methoxy-1-tetralone In tetrahydrofuran; dimethyl sulfoxide at 15 - 25℃; for 2.5h; Product distribution / selectivity; | 95% |
| Stage #1: 7-Methoxy-1-tetralone With sodium hydride In 1,2-dimethoxyethane at 15℃; for 0.5h; Stage #2: diethyl 1-cyanomethylphosphonate In monoethylene glycol diethyl ether at 10 - 15℃; | 89% |
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Chemistry
IUPAC Name: 2-diethoxyphosphorylacetonitrile
Empirical Formula: C6H12NO3P
Molecular Weight: 177.1381
EINECS: 219-806-0
Structure of Phosphonicacid, P-(cyanomethyl)-, diethyl ester (CAS NO.2537-48-6):
Index of Refraction: 1.422
Molar Refractivity: 40.12 cm3
Molar Volume: 157.8 cm3
Polarizability: 15.9×10-24cm3
Surface Tension: 37.5 dyne/cm
Density: 1.122 g/cm3
Flash Point: 117.3 °C
Enthalpy of Vaporization: 54.57 kJ/mol
Boiling Point: 305.2 °C at 760 mmHg
Vapour Pressure: 0.000831 mmHg at 25°C
Product Categories: Phosphorus compounds;Horner-Emmons Reaction;Synthetic Organic Chemistry;Wittig & Horner-Emmons Reaction
Safety Profile
Hazard Codes: 
Xi,
Xn,
C
Risk Statements: 38-36/37/38-20/21/22-34
R38:Irritating to skin.
R36/37/38:Irritating to eyes, respiratory system and skin.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
R34:Causes burns.
Safety Statements: 26-28-36/37/39-23-45-27
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S28:After contact with skin, wash immediately with plenty of soap-suds.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S23:Do not breathe vapour.
S25:Avoid contact with eyes.
S27:Take off immediately all contaminated clothing.
RIDADR: UN 1760 8/PG 2
WGK Germany: 3
Hazard Note: Irritant
HazardClass: 6.1
PackingGroup: III
HS Code: 29310095
Specification
Phosphonicacid, P-(cyanomethyl)-, diethyl ester , its cas register number is 2537-48-6. It also can be called (Cyanomethyl)diethoxyphosphine oxide ; Diethyl (cyanomethyl)phosphonate ; Diethyl cyanomethanephosphonate ; Diethyl-(cyanmethyl)phosphonat ; Phosphonic acid, (cyanomethyl)-, diethyl ester ; (Diethylphosphono)acetonitrile ; 2-(Diethylphosphonyl)acetonitrile . Phosphonicacid, P-(cyanomethyl)-, diethyl ester (CAS NO.2537-48-6) is a clear colorless to light yellow liquid.