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| CAS No.: | 78-76-2 |
|---|---|
| Name: | 2-Bromobutane |
| Article Data: | 90 |
| Molecular Structure: | |
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|
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| Formula: | C4H9Br |
| Molecular Weight: | 137.019 |
| Synonyms: | 2-Butyl bromide;Methylethylbromomethane;NSC 8417;sec-Butyl bromide; |
| EINECS: | 201-140-7 |
| Density: | 1.267 g/cm3 |
| Melting Point: | -112 ºC |
| Boiling Point: | 90.7 ºC at 760 mmHg |
| Flash Point: | 21.1 ºC |
| Solubility: | insoluble in water |
| Appearance: | colourless liquid with a pleasant odour |
| Hazard Symbols: |
 F, Xi
|
| Risk Codes: | 11-36/37/38-10 |
| Safety: | 16-23-24/25-37/39-26 |
| Transport Information: | UN 2339 3/PG 2 |
| PSA: | 0.00000 |
| LogP: | 2.17980 |
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Specification
The 2-Bromobutane, with the CAS registry number 78-76-2, is also known as Methylethylbromoomethane. It belongs to the product categories of Intermediates; Organics; Alkyl Bromide; Bromine Compounds. Its EINECS registry number is 201-140-7. This chemical's molecular formula is C4H9Br and molecular weight is 137.02. What's more, its IUPAC name is same with its product name. It is an isomer of 1-Bromobutane. Because it contains bromine, a halogen, it is part of a larger class of compounds known as alkyl halides. It is a colorless liquid with a pleasant odor. Because the carbon atom connected to the bromine is connected to two other carbons the molecule is referred to as a secondary alkyl halide. This chemical can be prepared by sec-Butyl alcohol with Hydrobromic acid in the presence of Sulfuric acid.
Physical properties about 2-Bromobutane are: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.56; (4)ACD/LogD (pH 7.4): 2.56; (5)ACD/BCF (pH 5.5): 51.78; (6)ACD/BCF (pH 7.4): 51.78; (7)ACD/KOC (pH 5.5): 587; (8)ACD/KOC (pH 7.4): 587; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.436; (14)Molar Refractivity: 28.27 cm3; (15)Molar Volume: 108.1 cm3; (16)Surface Tension: 24.6 dyne/cm; (17)Density: 1.267 g/cm3; (18)Flash Point: 21.1 °C; (19)Enthalpy of Vaporization: 30.77 kJ/mol; (20)Boiling Point: 90.7 °C at 760 mmHg; (21)Vapour Pressure: 62.9 mmHg at 25 °C.
Uses of 2-Bromobutane: (1) it is used as solvent and organic intermediate; (2) it is used to produce other chemicals. For example, it can react with Hydrocyanic acid; sodium salt to get (+-)-sec-Butyl cyanide. The reaction occurs with reagent PEG400 and other condition of heating for 9 hours. The yield is 88 %.
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When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. And it may catch fire in contact with air, only need brief contact with an ignition source and have a very low flash point or evolve highly flammable gases in contact with water. Therefore, you should wear suitable gloves and eye/face protection. What's more, you should keep away from sources of ignition and should avoid contacting with skin and eyes. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: BrC(C)CC
(2) InChI: InChI=1S/C4H9Br/c1-3-4(2)5/h4H,3H2,1-2H3
(3) InChIKey: UPSXAPQYNGXVBF-UHFFFAOYSA-N