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| CAS No.: | 2039-88-5 |
|---|---|
| Name: | 2-Bromostyrene |
| Molecular Structure: | |
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| Formula: | C8H7Br |
| Molecular Weight: | 183.048 |
| Synonyms: | Styrene,o-bromo- (6CI,7CI,8CI);1-Bromo-2-ethenylbenzene;1-Bromo-2-vinylbenzene;2-Vinylphenyl bromide;o-Bromostyrene;o-Bromovinylbenzene; |
| EINECS: | 218-027-3 |
| Density: | 1.391 g/cm3 |
| Melting Point: | 7 °C |
| Boiling Point: | 209.883 °C at 760 mmHg |
| Flash Point: | 83.932 °C |
| Appearance: | Clear colorless liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 0.00000 |
| LogP: | 3.09210 |
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Specification
The IUPAC name of 2-Bromostyrene is 1-bromo-2-ethenylbenzene. With the CAS registry number 2039-88-5 and EINECS 218-027-3, it is also named as 1-Bromo-2-vinylbenzene. The product's categories are Styrenes; Monomers; Polymer Science; Styrene and Functionalized Styrene Monomers. It is clear colorless liquid which should be sealed in the container and stored at the temperature of 2-8 °C.
The other characteristics of 2-Bromostyrene can be summarized as: (1)ACD/LogP: 3.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.583; (4)ACD/LogD (pH 7.4): 3.583; (5)ACD/BCF (pH 5.5): 311.169; (6)ACD/BCF (pH 7.4): 311.169; (7)ACD/KOC (pH 5.5): 2118.81; (8)ACD/KOC (pH 7.4): 2118.81; (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: 1.598; (14)Molar Refractivity: 44.867 cm3; (15)Molar Volume: 131.566 cm3; (16)Surface Tension: 36.209 dyne/cm; (17)Enthalpy of Vaporization: 42.796 kJ/mol; (18)Vapour Pressure: 0.287 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 181.973113; (21)MonoIsotopic Mass: 181.973113; (22)Heavy Atom Count: 9; (23)Complexity: 98.7.
Preparation of 2-Bromostyrene: It can be obtained by 2-bromo-benzaldehyde and methyl-triphenyl-phosphonium; bromide. This reaction needs reagents NaH, DMSO and solvent tetrahydrofuran at temperature of 80 °C. The reaction time is 1 hours. The yield is 59%.
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Uses of 2-Bromostyrene: It can react with 1-bromo-3-iodo-benzene to get trans-1-(2-bromophenyl)-2-(3-bromophenyl)ethene. This reaction needs reagent Et3N, catalytic agent Pd(OAc)2 and solvent acetonitrile at temperature of 80 °C. The reaction time is 12 hours. The yield is 61%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. 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 protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:C=Cc1ccccc1Br
2. InChI:InChI=1/C8H7Br/c1-2-7-5-3-4-6-8(7)9/h2-6H,1H2
3. InChIKey:SSZOCHFYWWVSAI-UHFFFAOYAV