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| CAS No.: | 18961-96-1 |
|---|---|
| Name: | Dichlorophenoxysulfanylidene phosphorane |
| Article Data: | 24 |
| Molecular Structure: | |
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| Formula: | C6H5Cl2OPS |
| Molecular Weight: | 227.051 |
| Synonyms: | O-Phenyl phosphorodichloridothioate; |
| Density: | 1.497 g/cm3 |
| Boiling Point: | 272.38 °C at 760 mmHg |
| Flash Point: | 118.532 °C |
| PSA: | 51.13000 |
| LogP: | 4.41810 |
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Specification
The Dichlorophenoxysulfanylidene phosphorane, with the CAS registry number 18961-96-1, is also known as Phosphorodichloridothioic acid, O-phenyl ester. This chemical's molecular formula is C6H5Cl2OPS and molecular weight is 227.05. What's more, its systematic name is called O-Phenyl phosphorodichloridothioate.
Physical properties about Dichlorophenoxysulfanylidene phosphorane are: (1)ACD/LogP: 2.295; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.30; (4)ACD/LogD (pH 7.4): 2.30; (5)ACD/BCF (pH 5.5): 32.67; (6)ACD/BCF (pH 7.4): 32.67; (7)ACD/KOC (pH 5.5): 422.16; (8)ACD/KOC (pH 7.4): 422.16; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 51.13 Å2; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 52.13 cm3; (15)Molar Volume: 151.714 cm3; (16)Polarizability: 20.666×10-24cm3; (17)Surface Tension: 55.789 dyne/cm; (18)Density: 1.497 g/cm3; (19)Flash Point: 118.532 °C; (20)Enthalpy of Vaporization: 49.011 kJ/mol; (21)Boiling Point: 272.38 °C at 760 mmHg; (22)Vapour Pressure: 0.0100 mmHg at 25 °C.
Preparation of Dichlorophenoxysulfanylidene phosphorane: this chemical can be prepared by phenol. This reaction needs reagent PSCl3 and solvent CH2Cl2 at temperature of -5 - 5 °C. The reaction time is 1 hour. The yield is 74 %.
Uses of Dichlorophenoxysulfanylidene phosphorane: it is used to produce other chemicals. For example, it can react with hexahydro-pyridazine to get bis(hexahydro-1-pyridazinyl)thiophosphoric acid O-phenylester. The reaction occurs with reagent Et3N and solvent tetrahydrofuran at temperature of 19.9 °C. The reaction time is 3 hours. The yield is 76 %.
You can still convert the following datas into molecular structure:
(1) SMILES: S=P(Cl)(Cl)Oc1ccccc1
(2) InChI: InChI=1S/C6H5Cl2OPS/c7-10(8,11)9-6-4-2-1-3-5-6/h1-5H
(3) InChIKey: ODPZLWXUWFTSEA-UHFFFAOYSA-N