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CAS No.: | 103-64-0 |
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Name: | beta-Bromostyrene |
Article Data: | 75 |
Molecular Structure: | |
Formula: | C8H7Br |
Molecular Weight: | 183.048 |
Synonyms: | Styrene, b-bromo- (6CI,7CI,8CI);(2-Bromoethenyl)benzene;(2-Bromovinyl)benzene;1-Bromo-2-phenylethene;1-Bromo-2-phenylethylene;2-Phenylethenyl bromide;Bromostyrolene;Bromstyrol;Hyacinth base;NSC 8047;Styryl bromide;a-Bromo-b-phenylethylene;b-Bromostyrene;w-Bromostyrene; |
EINECS: | 203-131-3 |
Density: | 1.44 g/cm3 |
Melting Point: | 7 °C(lit.) |
Boiling Point: | 220.9 °C at 760 mmHg |
Flash Point: | 101.7 °C |
Solubility: | 56.624mg/L at 25℃ |
Appearance: | clear yellowish to brown liquid |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
Safety: | 23-24/25-36/37 |
PSA: | 0.00000 |
LogP: | 3.05220 |
Conditions | Yield |
---|---|
With samarium In methanol at 45℃; for 6h; | 97% |
With triethylamine; phosphonic acid diethyl ester for 4h; Ambient temperature; | 96% |
With indium; ammonium chloride In ethanol; water for 16h; Heating; | 95% |
Conditions | Yield |
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With N-Bromosuccinimide; tetrabutylammomium bromide at 100℃; for 0.666667h; Hunsdiecker reaction; | 96% |
Conditions | Yield |
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With acetic acid; zinc In dichloromethane for 0.3h; Heating; E/Z ratio 55:45; | 95% |
Conditions | Yield |
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With [bis(acetoxy)iodo]benzene; tetraethylammonium bromide In dichloromethane at 20℃; for 4h; | 95% |
With N-Bromosuccinimide; manganese (II) acetate tetrahydrate In water; acetonitrile at 20℃; | 92% |
With N,N-dimethyl-formamide; potassium bromide; trichlorophosphate In acetonitrile at 20℃; Reagent/catalyst; Sonication; | 75% |
(α,β-dibromohydrocinnamoyloxy)trimethylstannane
A
bromostyrene
Conditions | Yield |
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at 180℃; | A 85% B n/a |
Conditions | Yield |
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With potassium hydrogensulfate; hydroquinone In water at 150 - 185℃; | 84% |
Bromoform
benzaldehyde
A
bromostyrene
B
α,α-(dibromomethyl)phenylmethanol
Conditions | Yield |
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With 1,2-dimethoxyethane; titanium tetrachloride; magnesium In 1,2-dichloro-ethane at 0℃; for 3h; | A n/a B 80% |
Conditions | Yield |
---|---|
Stage #1: Cinnamic acid With triethylamine In dichloromethane at 20℃; for 0.0833333h; Stage #2: N-Bromosuccinimide In dichloromethane for 1h; | 73% |
2,2,2-tribromoethylbenzene
bromostyrene
Conditions | Yield |
---|---|
With lithium aluminium tetrahydride; chromium(III) bromide; iron In tetrahydrofuran at 4℃; for 16h; | 64% |
With sodium isopropanethiolate In methanol Heating; | 47% |
Conditions | Yield |
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With sodium hypochlorite; bromine In water; acetonitrile at 20℃; for 8h; | A 47% B 18% |
Reported in EPA TSCA Inventory.
The β-Bromostyrene is an organic compound with the formula C8H7Br. The IUPAC name of this chemical is 2-bromoethenylbenzene. With the CAS registry number 103-64-0, it is also named as 1-Bromo-2-phenylethene. The product's category is Pharmaceutical Intermediates. Besides, it is clear yellowish to brown liquid, which should be stored in a cool and ventilated place. It is used as a fragrance intermediates.
Physical properties about β-Bromostyrene are: (1)ACD/LogP: 2.99; (2)ACD/LogD (pH 5.5): 2.99; (3)ACD/LogD (pH 7.4): 2.99; (4)ACD/BCF (pH 5.5): 110.05; (5)ACD/BCF (pH 7.4): 110.05; (6)ACD/KOC (pH 5.5): 1006.87; (7)ACD/KOC (pH 7.4): 1006.87; (8)#Freely Rotating Bonds: 1; (9)Index of Refraction: 1.63; (10)Molar Refractivity: 45.24 cm3; (11)Molar Volume: 127 cm3; (12)Polarizability: 17.93×10-24cm3; (13)Surface Tension: 41.5 dyne/cm; (14)Density: 1.44 g/cm3; (15)Flash Point: 101.7 °C; (16)Enthalpy of Vaporization: 43.87 kJ/mol; (17)Boiling Point: 220.9 °C at 760 mmHg; (18)Vapour Pressure: 0.164 mmHg at 25°C.
Preparation: this chemical can be prepared by β,β-dibromo-styrene. This reaction will need reagent HP(O)(OEt)2, Et3N. The reaction time is 4 hours at ambient temperature. The yield is about 96%.
Uses of β-Bromostyrene: it can be used to produce styrylsulfanyl-benzene at temperature of 135 °C. It will need reagent 1-methyl-2-pyrrolidone with reaction time of 2 hours. The yield is about 95%.
When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. When you are using it, wear suitable protective clothing and gloves, do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer) and avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: BrC=Cc1ccccc1
(2)InChI: InChI=1/C8H7Br/c9-7-6-8-4-2-1-3-5-8/h1-7H
(3)InChIKey: YMOONIIMQBGTDU-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C8H7Br/c9-7-6-8-4-2-1-3-5-8/h1-7H
(5)Std. InChIKey: YMOONIIMQBGTDU-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LD50 | oral | 1250mg/kg (1250mg/kg) | Food and Cosmetics Toxicology. Vol. 11, Pg. 1043, 1973. |