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| CAS No.: | 1746-13-0 |
|---|---|
| Name: | Allyl phenyl ether |
| Article Data: | 229 |
| Molecular Structure: | |
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| Formula: | C9H10O |
| Molecular Weight: | 134.178 |
| Synonyms: | Benzene,(2-propenyloxy)- (9CI);Ether, allyl phenyl (6CI,8CI);(2-Propenyloxy)benzene;1-(2-Propenyloxy)benzene;1-Phenoxy-2-propene;3-Phenoxy-1-propene;3-Phenoxypropene;Allyloxybenzene;NSC 4746;Phenyl2-propenyl ether;Phenyl allyl ether;Phenylpropenyl ether; |
| EINECS: | 217-125-3 |
| Density: | 0.947 g/cm3 |
| Melting Point: | 90 °C(Solv: water (7732-18-5)) |
| Boiling Point: | 192.4 °C at 760 mmHg |
| Flash Point: | 62.8 °C |
| Solubility: | insoluble in water |
| Appearance: | Clear colourless to very slightly yellow liquid |
| Safety: | 24/25 |
| PSA: | 9.23000 |
| LogP: | 2.25140 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The IUPAC name of Allyl phenyl ether is prop-2-enoxybenzene. With the CAS registry number 1746-13-0 and EINECS 217-125-3, it is also named as Phenyl 2-propenyl ether. The product's categories are Pharmaceutical Intermediates; Aromatic Compounds; Allyl Monomers; Monomers; Polymer Science. It is clear colourless to very slightly yellow liquid which is highly toxic and flammable. So the storage environment should be well- ventilated, low-temperature and dry. Keep Allyl phenyl ether separate from raw materials of food.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.94; (4)ACD/LogD (pH 7.4): 2.94; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 3 ; (8)Index of Refraction: 1.504; (9)Molar Refractivity: 41.92 cm3; (10)Molar Volume: 141.5 cm3; (11)Polarizability: 16.61×10-24 cm3; (12)Surface Tension: 30.4 dyne/cm; (13)Enthalpy of Vaporization: 41.11 kJ/mol; (14)Vapour Pressure: 0.682 mmHg at 25°C; (15)Rotatable Bond Count: 3; (16)Exact Mass: 134.073165; (17)MonoIsotopic Mass: 134.073165; (18)Topological Polar Surface Area: 9.2; (19)Heavy Atom Count: 10; (20)Complexity: 92.9.
Preparation of Allyl phenyl ether: It can be obtained by 3-bromo-propene and phenol. This reaction needs reagents K2CO3 and acetone.
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Uses of Allyl phenyl ether: It is used for the synthesis of drugs alprenolol and other fine chemical products. And it is also used in organic synthesis. For example: it can react with diazomethane to get cyclopropylmethyl-phenyl ether. This reaction needs catalytic agent bis(benzonitrile)palladium dichloride and solvent CH2Cl2, diethyl ether at temperature of 0-10 °C. The reaction time is 30 min. The yield is 88%.
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People can use the following data to convert to the molecule structure.
1. SMILES:C=CCOc1ccccc1
2. InChI:InChI=1/C9H10O/c1-2-8-10-9-6-4-3-5-7-9/h2-7H,1,8H2
3. InChIKey:POSICDHOUBKJKP-UHFFFAOYAP
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 100mg/kg (100mg/kg) | National Technical Information Service. Vol. AD277-689, | |
| mouse | LD50 | intravenous | 63mg/kg (63mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01855, |