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| CAS No.: | 18812-51-6 |
|---|---|
| Name: | DIETHYL 1-PROPANEPHOSPHONATE |
| Article Data: | 25 |
| Molecular Structure: | |
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| Formula: | C7H17O3P |
| Molecular Weight: | 180.184 |
| Synonyms: | Phosphonicacid, propyl-, diethyl ester (6CI,7CI,8CI,9CI);Diethoxypropylphosphine oxide;Diethyl propanephosphonate;Diethyl propylphosphonate;O,O-Diethylpropylphosphonate; |
| EINECS: | -0 |
| Density: | 0.995 g/cm3 |
| Boiling Point: | 226.4 °C at 760 mmHg |
| Flash Point: | 104.9 °C |
| Solubility: | Soluble in water (27 g/L) (25°C). |
| Appearance: | clear colorless liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 45.34000 |
| LogP: | 2.66250 |
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Specification
The Phosphonic acid,P-propyl-, diethyl ester, with the CAS registry number 18812-51-6, is also known as Diethyl propylphosphonate.This chemical's molecular formula is C7H17O3P and molecular weight is 180.18. What's more, its IUPAC name is 1-Diethoxyphosphorylpropane. Additionally, it should be preserved hermetically and put in a dry place; avoid exposure.
Physical properties about Phosphonic acid,P-propyl-, diethyl ester: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.35; (4)ACD/LogD (pH 7.4): 1.35; (5)ACD/BCF (pH 5.5): 6.23; (6)ACD/BCF (pH 7.4): 6.23; (7)ACD/KOC (pH 5.5): 128.98; (8)ACD/KOC (pH 7.4): 128.98; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 45.34 Å2; (13)Index of Refraction: 1.41; (14)Molar Refractivity: 44.84 cm3; (15)Molar Volume: 180.9 cm3; (16)Surface Tension: 29.6 dyne/cm; (17) Density: 0.995 g/cm3; (18)Flash Point: 104.9 °C; (19)Enthalpy of Vaporization: 44.41 kJ/mol; (20)Boiling Point: 226.4 °C at 760 mmHg; (21)Vapour Pressure: 0.123 mmHg at 25 °C.
Preparation of Phosphonic acid,P-propyl-, diethyl ester: this chemical is prepared by the following reaction of Propyllithium with Phosphoric acid triethyl ester. The reaction occurs with reagent Tetrahydrofuran at temperature of -78- 0 °C. The yield is 90 %.
Uses of Phosphonic acid,P-propyl-, diethyl ester: it is used to produce other chemicals. For example, it can react with Iodoethane to get (1-Ethyl-propyl)-phosphonic acid diethyl ester. The reaction occurs with reagent BuLi and solvent tetrahydrofuran at the temperature of -60 °C for 3 hours. The yield is 41 %.
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing and eye/face protection. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=P(OCC)(OCC)CCC
(2) InChI: InChI=1/C7H17O3P/c1-4-7-11(8,9-5-2)10-6-3/h4-7H2,1-3H3
(3) InChIKey: RUIKOPXSCCGLOM-UHFFFAOYAX