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| CAS No.: | 107-82-4 |
|---|---|
| Name: | 1-Bromo-3-methylbutane |
| Article Data: | 40 |
| Molecular Structure: | |
|
|
|
| Formula: | C5H11Br |
| Molecular Weight: | 151.046 |
| Synonyms: | 3-Methyl-1-bromobutane;3-Methylbutyl bromide;4-Bromo-2-methylbutane;Isoamylbromide;Isobutylmethyl bromide;Isopentyl bromide;NSC 9240;Isoamyl bromide; |
| EINECS: | 203-522-9 |
| Density: | 1.261 g/cm3 |
| Melting Point: | -112 °C |
| Boiling Point: | 118.3 °C at 760 mmHg |
| Flash Point: | 32.2 °C |
| Solubility: | 0.2 g/L (16 °C) in water |
| Appearance: | clear colourless liquid |
| Hazard Symbols: |
 Xn, N, Xi
|
| Risk Codes: | 10-22-37/38-52/53-51/53-36/37/38 |
| Safety: | 61-37/39-26-16 |
| Transport Information: | UN 2341 3/PG 3 |
| PSA: | 0.00000 |
| LogP: | 2.42740 |
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Specification
The IUPAC name of this product is 1-bromo-3-methylbutane. With the CAS registry number 107-82-4, it is also named as Isobutylmethyl bromide; Isopentyl bromide. The product's categories is alkyl bromide. It is clear colourless liquid which is slightly soluble in water and highly flammable. 1-Bromo-3-methyl butane belongs to halogenated aliphatic compounds which are moderately or very reactive. Reactivity generally decreases with increased degree of substitution of halogen for hydrogen atoms. This material is incompatible with strong oxidizing and reducing agents. Also, it is incompatible with many amines, nitrides, azo/diazo compounds, alkali metals, and epoxides. Gives toxic fumes of bromine when burned. In addition, it is obtained by isoamyl alcohol and hydrobromic acid at the presence of sulfuric acid.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.09; (4)ACD/LogD (pH 7.4): 3.09; (5)ACD/BCF (pH 5.5): 131.23; (6)ACD/BCF (pH 7.4): 131.23; (7)ACD/KOC (pH 5.5): 1142.08; (8)ACD/KOC (pH 7.4): 1142.08; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.44; (13)Molar Refractivity: 32.9 cm3; (14)Molar Volume: 124.6 cm3; (15)Polarizability: 13.04×10-24 cm3; (16)Surface Tension: 25.6 dyne/cm; (17)Enthalpy of Vaporization: 34.18 kJ/mol; (18)Vapour Pressure: 20 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 150.004413; (21)MonoIsotopic Mass: 150.004413.
Uses of 1-Bromo-3-methyl butane: It is used as organic synthesis intermediate and for the production of dyes and drugs (such as barbiturate hypnotic agent). It also can react with piperazine to get 1-(3-methyl-butyl)-piperazine. This reaction needs reagent triethylamine and solvent ethanol by heating. The reaction time is 17 hours. The yield is 62%.
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When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. And it is irritating to eyes, respiratory system and skin. Furthermore, it is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment, so it should be avoided release to the environment.. Keep away from sources of ignition. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES: BrCCC(C)C;
2. InChI: InChI=1/C5H11Br/c1-5(2)3-4-6/h5H,3-4H2,1-2H3.
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mammal (species unspecified) | LC50 | inhalation | 21300mg/m3 (21300mg/m3) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 18(4), Pg. 55, 1974. | |
| mouse | LD50 | intraperitoneal | 420mg/kg (420mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 20(12), Pg. 52, 1976. | |
| rat | LD50 | intraperitoneal | 6150mg/kg (6150mg/kg) | "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 76, 1982. |