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| CAS No.: | 98-81-7 |
|---|---|
| Name: | ALPHA-BROMOSTYRENE |
| Molecular Structure: | |
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|
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| Formula: | C8H7Br |
| Molecular Weight: | 183.048 |
| Synonyms: | Styrene, a-bromo- (7CI,8CI);(1-Bromoethenyl)benzene;(1-Bromovinyl)benzene;1-Bromo-1-phenylethene;1-Bromo-1-phenylethylene;1-Bromostyrene;1-Phenylvinyl bromide;a-Bromostyrene; |
| EINECS: | 202-702-4 |
| Density: | 1.387 g/cm3 |
| Melting Point: | −44 °C(lit.) |
| Boiling Point: | 212.6 °C at 760 mmHg |
| Flash Point: | 98.3 °C |
| Appearance: | clear yellow liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 0.00000 |
| LogP: | 3.05220 |
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Specification
The Benzene,(1-bromoethenyl)-, with the CAS registry number 98-81-7, is also known as 1-Phenylvinyl bromide. It belongs to the product categories of Monomers; Polymer Science; Styrene and Functionalized Styrene Monomers. Its EINECS number is 202-702-4. This chemical's molecular formula is C8H7Br and molecular weight is 183.05. What's more, its systematic name is (1-bromoethenyl)benzene.
Physical properties of Benzene,(1-bromoethenyl)- are: (1)ACD/LogP: 3.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.02; (4)ACD/LogD (pH 7.4): 3.02; (5)ACD/BCF (pH 5.5): 115.81; (6)ACD/BCF (pH 7.4): 115.81; (7)ACD/KOC (pH 5.5): 1044.31; (8)ACD/KOC (pH 7.4): 1044.31; (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: 1.574; (14)Molar Refractivity: 43.55 cm3; (15)Molar Volume: 131.9 cm3; (16)Polarizability: 17.26×10-24 cm3; (17)Surface Tension: 36.7 dyne/cm; (18)Density: 1.387 g/cm3; (19)Flash Point: 98.3 °C; (20)Enthalpy of Vaporization: 43.06 kJ/mol; (21)Boiling Point: 212.6 °C at 760 mmHg; (22)Vapour Pressure: 0.249 mmHg at 25°C.
Preparation: this chemical can be prepared by ethynylbenzene at the temperature of -145.1 - -123.1 °C. This reaction will need reagent HBr and solvent solid. The yield is about 100%.
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Uses of Benzene,(1-bromoethenyl)-: it can be used to produce 1-phenyl-ethanone at the ambient temperature. It will need reagents potassium permanganate, sodium metaperiodate and solvents H2O, acetonitrile, CH2Cl2 with the reaction time of 12 hours. The yield is about 75%.
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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, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: Br/C(=C)c1ccccc1
(2)InChI: InChI=1/C8H7Br/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H2
(3)InChIKey: SRXJYTZCORKVNA-UHFFFAOYAR
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 203mg/kg (203mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 20(12), Pg. 52, 1976. |