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| CAS No.: | 60789-54-0 |
|---|---|
| Name: | Benzyl 4-bromobutyl ether |
| Molecular Structure: | |
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| Formula: | C11H15BrO |
| Molecular Weight: | 243.143 |
| Synonyms: | 4-bromobutoxymethylbenzene |
| Density: | 1.27 g/cm3 |
| Boiling Point: | 287.1 °C at 760 mmHg |
| Flash Point: | 126.6 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 9.23000 |
| LogP: | 3.37830 |
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Specification
This chemical is called Benzyl 4-bromobutyl ether, and its systematic name is [(4-bromobutoxy)methyl]benzene. With the molecular formula of C11H15BrO, its product categories are Ethers; Organic Building Blocks; Oxygen Compounds. The CAS registry number of this chemical is 60789-54-0. In addition, this chemical should be sealed in the cool and dry place, away from oxides.
Other characteristics of the Benzyl 4-bromobutyl ether can be summarised as followings: (1)ACD/LogP: 3.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.62; (4)ACD/LogD (pH 7.4): 3.62; (5)ACD/BCF (pH 5.5): 332.94; (6)ACD/BCF (pH 7.4): 332.94; (7)ACD/KOC (pH 5.5): 2223.92; (8)ACD/KOC (pH 7.4): 2223.92; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.53; (14)Molar Refractivity: 59.17 cm3; (15)Molar Volume: 191.3 cm3; (16)Polarizability: 23.45×10-24cm3; (17)Surface Tension: 38 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 126.6 °C; (20)Enthalpy of Vaporization: 50.51 kJ/mol; (21)Boiling Point: 287.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00439 mmHg at 25°C.
Production method of this chemical: The Benzyl 4-bromobutyl ether could be obtained by the reactants of phenylmethanol and 1,4-dibromo-butane. This reaction needs the solvent of NaOH, Bu4NHSO4. The yield is 80 %. In addition, this reaction should be taken for 40 hours at the temperature of 25 °C.
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Uses of this chemical: The Benzyl 4-bromobutyl ether could react with hydrocyanic acid; potassium salt, and obtain the 5-Benzyloxy-valeronitril. This reaction needs the reagent of Aliquat 336, and the solvent of H2O. The yield is 86 %. In addition, this reaction should be taken for 4 hours at 85 °C.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: BrCCCCOCc1ccccc1
2.InChI: InChI=1/C11H15BrO/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2
3.InChIKey: ZQRVGYAMRJVUAK-UHFFFAOYAB