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| CAS No.: | 773-47-7 |
|---|---|
| Name: | Dimethyl benzylphosphonate |
| Article Data: | 32 |
| Molecular Structure: | |
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| Formula: | C9H13O3P |
| Molecular Weight: | 200.174 |
| Synonyms: | Phosphonicacid, (phenylmethyl)-, dimethyl ester (9CI);Phosphonic acid, benzyl-, dimethylester (6CI,7CI,8CI);Dimethyl benzylphosphonate;NSC 202848; |
| Density: | 1.139g/cm3 |
| Boiling Point: | 292.1 °C at 760 mmHg |
| Flash Point: | 144.4 °C |
| Hazard Symbols: | 36/37/38:; |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 45.34000 |
| LogP: | 2.67250 |
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Specification
The Dimethyl benzylphosphonate, with CAS registry number 773-47-7, has the systematic name of dimethyl benzylphosphonate. And its IUPAC name is dimethoxyphosphorylmethylbenzene. The chemical formula of this chemical is C9H13O3P.
Physical properties of Dimethyl benzylphosphonate: (1)ACD/LogP: 1.00; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 45.34 Å2; (7)Index of Refraction: 1.49; (8)Molar Refractivity: 50.79 cm3; (9)Molar Volume: 175.6 cm3; (10)Polarizability: 20.13×10-24cm3; (11)Surface Tension: 37.6 dyne/cm; (12)Enthalpy of Vaporization: 51.03 kJ/mol; (13)Vapour Pressure: 0.00327 mmHg at 25°C.
Preparation: this chemical can be prepared by benzyl-phosphonic acid and methanol. This reaction will need reagents triphenylphosphine, diisopropyl azodicarboxylate and solvent tetrahydrofuran. The reaction time is 30 min. The yield is about 91%.
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Uses of Dimethyl benzylphosphonate: it can be used to produce methyl benzylphosphonic chloride. This reaction will need reagent phosphorus pentachloride and solvent CCl4. The yield is about 80%.
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When you are using this chemical, please be cautious about it as the following:
The Dimethyl benzylphosphonate irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=P(OC)(OC)Cc1ccccc1
(2)InChI: InChI=1/C9H13O3P/c1-11-13(10,12-2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
(3)InChIKey: QLNYTKJCHFEIDA-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C9H13O3P/c1-11-13(10,12-2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
(5)Std. InChIKey: QLNYTKJCHFEIDA-UHFFFAOYSA-N