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| CAS No.: | 824-72-6 |
|---|---|
| Name: | Phenylphosphonic dichloride |
| Article Data: | 65 |
| Molecular Structure: | |
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|
|
| Formula: | C6H5Cl2OP |
| Molecular Weight: | 194.985 |
| Synonyms: | Phosphonic dichloride, phenyl- (6CI,8CI,9CI);Phenylphosphonyl dichloride;Benzenephosphonic dichloride;Dichlorophenylphosphine oxide;Benzenephosphonyl chloride;Phenylphosphonic acid dichloride;Phenylphosphonic dichloride;Phenyldichlorophosphine oxide;NSC 66477; |
| EINECS: | 212-534-3 |
| Density: | 1.402 g/cm3 |
| Melting Point: | 3 °C(lit.) |
| Boiling Point: | 258 °C at 760 mmHg |
| Flash Point: | 109.835 °C |
| Solubility: | Soluble in benzene, chloroform, carbon tetrachloride |
| Appearance: | Colorless to light yellow liquid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 14-34-37 |
| Safety: | 26-45-8-36/37/39 |
| Transport Information: | UN 3265 8/PG 2 |
| PSA: | 26.88000 |
| LogP: | 2.98260 |
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| Conditions | Yield |
|---|---|
| With sodium dithionite In tetrachloromethane at 20℃; Substitution; | 96% |
| With water | |
| With sulfur dioxide | |
| Multi-step reaction with 2 steps 1: NEt3 / CH2Cl2 / 13 h / 40 °C 2: 38 percent Spectr. / NEt3 / toluene; CH2Cl2 / 4 h / 0 °C View Scheme | |
| With amino acid at 20 - 25℃; |
| Conditions | Yield |
|---|---|
| With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20 - 45℃; for 5h; | 96% |
| Conditions | Yield |
|---|---|
| With oxalyl dichloride In dichloromethane; N,N-dimethyl-formamide Heating; | 93% |
| With phosphorus pentachloride for 2h; Heating; | 91% |
| With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20 - 40℃; for 1h; |
| Conditions | Yield |
|---|---|
| With thionyl chloride; N-Formylpiperidine for 20h; Heating; | 91.3% |
| Multi-step reaction with 2 steps 1: hydrogenchloride / 12 h / 100 °C 2: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 5 h / 20 - 45 °C View Scheme |
| Conditions | Yield |
|---|---|
| With thionyl chloride In N,N-dimethyl-formamide at 120℃; for 4h; | 88.2% |
- 79-37-8
oxalyl dichloride
- 2240-41-7
dimethyl phenylphosphonate
- 824-72-6
P,P-dichlorophenylphosphine oxide
| Conditions | Yield |
|---|---|
| 84% |
| Conditions | Yield |
|---|---|
| With chlorine; iodine; iron(III) chloride In tetrachloromethane at 60 - 70℃; for 5h; | 82.5% |
| With air | |
| With oxygen |
| Conditions | Yield |
|---|---|
| In chlorobenzene | 75% |
| With pyridine In chlorobenzene |
| Conditions | Yield |
|---|---|
| 71% |
- 25331-57-1
phenyl-phosphonothioic acid
- 824-72-6
P,P-dichlorophenylphosphine oxide
| Conditions | Yield |
|---|---|
| With pyridine; thionyl chloride for 4h; Heating; | 70% |
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Specification
The Phenylphosphonic dichloride, with the CAS registry number 824-72-6, is also known as Dichlorophenylphosphine oxide. It belongs to the product categories of Ligand; Organophosphorus compound. Its EINECS number is 212-534-3. This chemical's molecular formula is C6H5Cl2OP and molecular weight is 194.98. What's more, its systematic name is Phenylphosphonic dichloride. This chemical is stable at common pressure and temperature, and it should be sealed and stored in containers with dry inert gas which are placed in a cool and dry place. Moreover, it should be protected from oxides, heat and fire.
Physical properties of Phenylphosphonic dichloride are: (1)ACD/LogP: 1.537; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.54; (4)ACD/LogD (pH 7.4): 1.54; (5)ACD/BCF (pH 5.5): 8.68; (6)ACD/BCF (pH 7.4): 8.68; (7)ACD/KOC (pH 5.5): 163.39; (8)ACD/KOC (pH 7.4): 163.39; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.88 Å2; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 43.155 cm3; (15)Molar Volume: 139.108 cm3; (16)Polarizability: 17.108×10-24cm3; (17)Surface Tension: 41.4 dyne/cm; (18)Density: 1.402 g/cm3; (19)Flash Point: 109.835 °C; (20)Enthalpy of Vaporization: 47.557 kJ/mol; (21)Boiling Point: 258 °C at 760 mmHg; (22)Vapour Pressure: 0.02 mmHg at 25°C.
Preparation: this chemical can be prepared by phenylphosphonous acid dichloride at the temperature of 60 - 70 °C. This reaction will need reagent Cl2 and solvent CCl4 with the reaction time of 5 hours. This reaction will also need catalysts FeCl3, I2. The yield is about 82.5%.
Uses of Phenylphosphonic dichloride: it can be used to produce 2-phenyl-[1,3,2]dioxaphosphepane-2-oxide by heating. It will need reagent pyridine and solvent tetrahydrofuran with the reaction time of 12 hours. The yield is about 58%.
![Phenylphosphonic dichloride can be used to produce 2-phenyl-[1,3,2]dioxaphosphepane-2-oxide by heating](/UserFilesUpload/Uses of Phenylphosphonic dichloride.jpeg)
When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. It will react violently with water, and you must keep the container dry. It is irritating to respiratory system. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective gloves and eye/face protection. In case of accident or if you feel unwell, you should seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: ClP(=O)(Cl)c1ccccc1
(2)Std. InChI: InChI=1S/C6H5Cl2OP/c7-10(8,9)6-4-2-1-3-5-6/h1-5H
(3)Std. InChIKey: IBDMRHDXAQZJAP-UHFFFAOYSA-N