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| CAS No.: | 10226-29-6 |
|---|---|
| Name: | 1-Bromo-5-hexanone |
| Molecular Structure: | |
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| Formula: | C6H11BrO |
| Molecular Weight: | 179.057 |
| Synonyms: | 1-Bromo-5-hexanone;5-Oxohexyl bromide;6-Bromo-2-hexanone; |
| EINECS: | 233-544-4 |
| Density: | 1.298 g/cm3 |
| Melting Point: | 50-53?°C(lit.) |
| Boiling Point: | 227.2 °C at 760 mmHg |
| Flash Point: | 78.2 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 17.07000 |
| LogP: | 2.14060 |
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Specification
The CAS register number of 1-Bromo-5-hexanone is 10226-29-6. It also can be called as 6-Bromohexan-2-one and the IUPAC name about this chemical is 6-bromohexan-2-one.
Physical properties about 1-Bromo-5-hexanone are: (1)ACD/LogP: 1.51; (2)ACD/LogD (pH 5.5): 1.51; (3)ACD/LogD (pH 7.4): 1.51; (4)ACD/BCF (pH 5.5): 8.23; (5)ACD/BCF (pH 7.4): 8.23; (6)ACD/KOC (pH 5.5): 157.32; (7)ACD/KOC (pH 7.4): 157.32; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 17.07Å2; (11)Index of Refraction: 1.457; (12)Molar Refractivity: 37.6 cm3; (13)Molar Volume: 137.8 cm3; (14)Polarizability: 14.9x10-24cm3; (15)Surface Tension: 32 dyne/cm; (16)Enthalpy of Vaporization: 46.38 kJ/mol; (17)Vapour Pressure: 0.0784 mmHg at 25°C.
Preparation: this chemical can be prepared by (4-bromo-butyl)-oxirane. This reaction will need reagent 1.6M MeLi, FeCl3 and solvent tetrahydrofuran. The yield is about 78%.
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Uses of 1-Bromo-5-hexanone: it can be used to produce 1-(5-oxo-hexyl)-pyridinium; bromide with pyridine. The yield is about 83%.
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You can still convert the following datas into molecular structure:
(1)SMILES: BrCCCCC(=O)C
(2)InChI: InChI=1/C6H11BrO/c1-6(8)4-2-3-5-7/h2-5H2,1H3
(3)InChIKey: CZGOECYPTLSLNI-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C6H11BrO/c1-6(8)4-2-3-5-7/h2-5H2,1H3
(5)Std. InChIKey: CZGOECYPTLSLNI-UHFFFAOYSA-N