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| CAS No.: | 13689-19-5 |
|---|---|
| Name: | Tricyclohexylphosphine oxide |
| Article Data: | 25 |
| Molecular Structure: | |
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| Formula: | C18H33OP |
| Molecular Weight: | 296.433 |
| Synonyms: | NSC 222417;Tricyclohexylphosphine oxide;Tricyclohexylphosphino-1-one;Dicyclohexylphosphorylcyclohexane; |
| EINECS: | 216-516-6 |
| Density: | 1 g/cm3 |
| Melting Point: | 155-157 °C |
| Boiling Point: | 466.6 °C at 760 mmHg |
| Flash Point: | 236 °C |
| Solubility: | Soluble in most organic solvents. Insoluble in water. |
| Appearance: | White crystalline |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| Transport Information: | UN3464 |
| PSA: | 26.88000 |
| LogP: | 6.34760 |
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Specification
The Tricyclohexylphosphine oxide, with the CAS registry number 13689-19-5, is also known as Tricyclohexylphosphino-1-one. This chemical's molecular formula is C18H33OP and molecular weight is 296.43. What's more, its systematic name is Tricyclohexylphosphane oxide. The product is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. Besides, it should be protected from oxidizers.
Physical properties of Tricyclohexylphosphine oxide are: (1)ACD/LogP: 4.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.42; (4)ACD/LogD (pH 7.4): 4.42; (5)ACD/BCF (pH 5.5): 1342.27; (6)ACD/BCF (pH 7.4): 1342.27; (7)ACD/KOC (pH 5.5): 6032.62; (8)ACD/KOC (pH 7.4): 6032.62; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.88 Å2; (13)Index of Refraction: 1.492; (14)Molar Refractivity: 85.94 cm3; (15)Molar Volume: 296.1 cm3; (16)Polarizability: 34.06×10-24 cm3; (17)Surface Tension: 36.4 dyne/cm; (18)Density: 1 g/cm3; (19)Flash Point: 236 °C; (20)Enthalpy of Vaporization: 70.05 kJ/mol; (21)Boiling Point: 466.6 °C at 760 mmHg; (22)Vapour Pressure: 1.95E-08 mmHg at 25°C.
Preparation: this chemical can be prepared by tricyclohexyl-phosphane at the temperature of 20 °C. This reaction will need reagent N2O and solvent toluene with the reaction time of 30 min. This reaction will also need catalyst NiCl2•1,3-bis(diphenylphosphino)propane. The yield is about 82%.
Uses of Tricyclohexylphosphine oxide: it can be used to produce tricyclohexyl-phosphane; compound with borane at the temperature of 20 °C. It will need reagent MeOTf and solvent 1,2-dimethoxy-ethane with the reaction time of 2 hours. The yield is about 83%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. 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 clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CCC(CC1)P(=O)(C2CCCCC2)C3CCCCC3
(2)InChI: InChI=1S/C18H33OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-18H,1-15H2
(3)InChIKey: LEFPWWWXFFNJAA-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 56 mg/kg (56 mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03087. |