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| CAS No.: | 3167-63-3 |
|---|---|
| Name: | DIETHYL (CHLOROMETHYL)PHOSPHONATE |
| Article Data: | 27 |
| Molecular Structure: | |
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| Formula: | C5H12ClO3P |
| Molecular Weight: | 186.575 |
| Synonyms: | Phosphonicacid, (chloromethyl)-, diethyl ester (6CI,7CI,8CI,9CI);Chloromethylphosphonicacid diethyl ester;Diethyl (chloromethyl)phosphonate;Diethylchloromethanephosphonate;NSC 67753;diethyl (chloromethyl)phosphonate;Chloromethylphosphonic acid diethyl ester;Phosphonic acid, (chloromethyl)-, diethyl ester;phosphonic acid, P-(chloromethyl)-, diethyl ester; |
| EINECS: | 221-632-5 |
| Density: | 1.17 g/cm3 |
| Boiling Point: | 242.9 °C at 760 mmHg |
| Flash Point: | 74.3 °C |
| Appearance: | Clear colorless to light yellow liquid |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 45.34000 |
| LogP: | 2.44880 |
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Specification
The Phosphonic acid,P-(chloromethyl)-, diethyl ester, with the CAS registry number 3167-63-3 and EINECS registry number 221-632-5, has the systematic name of diethyl (chloromethyl)phosphonate. It is a kind of clear colorless to light yellow liquid, and belongs to the following product categories: C-C Bond Formation; Horner-Wadsworth-Emmons Reagents; Olefination. And the molecular formula of the chemical is C5H12ClO3P.
The characteristics of Phosphonic acid,P-(chloromethyl)-, diethyl ester are as followings: (1)ACD/LogP: 0.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.52; (4)ACD/LogD (pH 7.4): 0.52; (5)ACD/BCF (pH 5.5): 1.46; (6)ACD/BCF (pH 7.4): 1.46; (7)ACD/KOC (pH 5.5): 45.58; (8)ACD/KOC (pH 7.4): 45.58; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 45.34 Å2; (13)Index of Refraction: 1.421; (14)Molar Refractivity: 40.42 cm3; (15)Molar Volume: 159.3 cm3; (16)Polarizability: 16.02×10-24cm3; (17)Surface Tension: 32.6 dyne/cm; (18)Density: 1.17 g/cm3; (19)Flash Point: 74.3 °C; (20)Enthalpy of Vaporization: 46.04 kJ/mol; (21)Boiling Point: 242.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0517 mmHg at 25°C.
Preparation of Phosphonic acid,P-(chloromethyl)-, diethyl ester: This chemical can be prepared by chloromethyl-phosphonic acid dichloride and ethanol. The reaction will need reagent Et3N, and the menstruum tetrahydrofuran. The reaction time is 2 hours with ambient temperature, and the yield is about 95%.
Uses of Phosphonic acid,P-(chloromethyl)-, diethyl ester: It can react with phosphorous acid triethyl ester to produce P,P'-methanediyl-bis-phosphonic acid tetraethyl ester. The reaction time is 2 hours with temperature of 180-190°C, and the yield is about 88%.
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You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=P(OCC)(OCC)CCl
(2)InChI: InChI=1/C5H12ClO3P/c1-3-8-10(7,5-6)9-4-2/h3-5H2,1-2H3
(3)InChIKey: MZBIWKMCTWJLPT-UHFFFAOYAI