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| CAS No.: | 626-88-0 |
|---|---|
| Name: | 1-Bromo-4-methylpentane |
| Article Data: | 29 |
| Molecular Structure: | |
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| Formula: | C6H13Br |
| Molecular Weight: | 165.073 |
| Synonyms: | 1-Bromo-4-methylpentane;4-Methylpentyl bromide;Isohexyl bromide;Isopentylmethyl bromide;NSC 159166; |
| EINECS: | 210-968-8 |
| Density: | 1.169 g/cm3 |
| Melting Point: | -44.22°C (estimate) |
| Boiling Point: | 147.5 °C at 760 mmHg |
| Flash Point: | 40.1 °C |
| Appearance: | Colorless liquid |
| Hazard Symbols: | R10:; |
| Risk Codes: | 10 |
| Safety: | 16-36 |
| Transport Information: | UN 1993 |
| PSA: | 0.00000 |
| LogP: | 2.81750 |
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Specification
The IUPAC name of Pentane,1-bromo-4-methyl- is 1-bromo-4-methylpentane. With the CAS registry number 626-88-0, it is also named as 4-Methylpentyl bromide. The product's categories are Alkyl; Halogenated Hydrocarbons; Organic Building Blocks. Besides, it is colorless liquid, which should be stored in sealed containers in a cool, dry place away from oxidizing agents. In addition, its molecular formula is C6H13Br and molecular weight is 165.07.
The other characteristics of this product can be summarized as: (1)EINECS: 210-968-8; (2)ACD/LogP: 3.62; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3.62; (5)ACD/LogD (pH 7.4): 3.62; (6)ACD/BCF (pH 5.5): 332.55; (7)ACD/BCF (pH 7.4): 332.55; (8)ACD/KOC (pH 5.5): 2222.03; (9)ACD/KOC (pH 7.4): 2222.03; (10)#H bond acceptors: 0; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 3; (13)Index of Refraction: 1.444; (14)Molar Refractivity: 37.53 cm3; (15)Molar Volume: 141.1 cm3; (16)Surface Tension: 26.5 dyne/cm; (17)Density: 1.169 g/cm3; (18)Flash Point: 40.1 °C; (19)Enthalpy of Vaporization: 36.86 kJ/mol; (20)Boiling Point: 147.5 °C at 760 mmHg; (21)Vapour Pressure: 5.59 mmHg at 25 °C.
Preparation of Pentane,1-bromo-4-methyl-: please add 51.0g 2-Methyl-1- pentanol in the reactor by cooling to 0 °C. The reaction carrys out under the protection of Nitrogen. Then drop 17ml Phosphorus tribromide by stirring. And please heat up it to 60 °C to react for 3 hours. After reduced pressure distillation, you should collect fraction at 46-50 °C (2.66kPa). Then please cool the solution to 0 °C, and wash it by 3×10mL cold concentrated Sulfuric acid. Afterwards, please neutralize it by anhydrous Potassium carbonate. After drying, please use Phosphorus pentoxide to dry. And you should collect fraction at 48-50 °C (2.66kPa) after reduced pressure distillation. At last, you will get 67.5g colorless liquid. The yield is 81.8%.
Uses of Pentane,1-bromo-4-methyl-: this chemical is used in organic synthesis. Furthermore, it can react with Triphenylphosphane to get (4-Methyl-pentyl)-triphenyl-phosphonium; bromide.
This reaction needs Acetonitrile by heating for 48 hours. The yield is 80 %.
When you are using this chemical, please be cautious about it as the following: it is flammable. You should wear suitable protective clothing. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES: BrCCCC(C)C
(2)InChI: InChI=1/C6H13Br/c1-6(2)4-3-5-7/h6H,3-5H2,1-2H3
(3)InChIKey: XZKFBZOAIGFZSU-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C6H13Br/c1-6(2)4-3-5-7/h6H,3-5H2,1-2H3
(5)Std. InChIKey: XZKFBZOAIGFZSU-UHFFFAOYSA-N