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| CAS No.: | 103-63-9 |
|---|---|
| Name: | (2-Bromoethyl)benzene |
| Article Data: | 128 |
| Cas Database | |
| Molecular Structure: | |
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|
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| Formula: | C8H9Br |
| Molecular Weight: | 185.063 |
| Synonyms: | 2-Bromoethyl benzene;1-Bromo-2-phenylethane;1-Phenyl-2-bromoethane;2-Bromo-1-phenylethane;2-Phenethyl bromide;2-Phenyl-1-bromoethane;2-Phenylbromoethane;2-Phenylethylbromide;NSC 33926;Phenethyl bromide;Phenylethyl bromide;b-Bromoethylbenzene;b-Phenethyl bromide;b-Phenylethyl bromide; |
| EINECS: | 203-130-8 |
| Density: | 1.366 g/cm3 |
| Melting Point: | -56 °C |
| Boiling Point: | 220.5 °C at 760 mmHg |
| Flash Point: | 89.4 °C |
| Solubility: | Miscible with ether, benzene, insoluble in water |
| Appearance: | Colourless to yellow liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36-36/37/38 |
| Safety: | 26-37/39 |
| Transport Information: | N/A |
| PSA: | 0.00000 |
| LogP: | 2.62400 |
| Conditions | Yield |
|---|---|
| With hydrogen bromide; Aliquat 336 In chlorobenzene at 85℃; without cat.; | 98.7% |
| With 1,2-dibromo-1,1,2,2-tetrachloroethane; triphenylphosphine In dichloromethane at 20℃; for 0.15h; Appel Halogenation; | 97% |
| With Silphos; bromine In acetonitrile for 0.416667h; Heating; | 96% |
2-phenylethyl mesylate
1-phenyl-2-bromoethane
| Conditions | Yield |
|---|---|
| With 1-n-butyl-3-methylimidazolim bromide at 50℃; for 1h; Inert atmosphere; Green chemistry; | 97% |
| With lithium bromide In tetrahydrofuran Inert atmosphere; Reflux; | 94% |
| Conditions | Yield |
|---|---|
| With 2,4,4,6-Tetrabromo-2,5-cyclohexadien-1-one; silica gel for 4h; UV-irradiation; | 94% |
| With dihydrogen peroxide; bromine In dichloromethane; water for 4h; Reagent/catalyst; Reflux; | 92% |
| Conditions | Yield |
|---|---|
| With boron tribromide In dichloromethane at 0℃; for 0.0833333h; | 91% |
| With aluminum tri-bromide In chlorobenzene at 20℃; for 1h; |
(2-(methoxymethoxy)ethyl)benzene
1-phenyl-2-bromoethane
| Conditions | Yield |
|---|---|
| With phosphotungstic acid; tetrabutylammomium bromide at 130 - 142℃; for 0.0333333h; Microwave irradiation; Ionic liquid; chemoselective reaction; | 90% |
| With tetrabutylammomium bromide; 1-(n-butyl)-3-methylimidazolium tetrachloroindate at 135 - 140℃; for 0.0666667h; Microwave irradiation; Neat (no solvent); chemoselective reaction; | 83% |
4-(4-Chloro-phenyl)-1-phenethyl-2,3,5,6-tetraphenyl-pyridinium; bromide
1-phenyl-2-bromoethane
| Conditions | Yield |
|---|---|
| With 2,4,6-triphenylpyridine at 180 - 220℃; under 0.5 - 1.5 Torr; | 75% |
4,4,5,5-tetramethyl-2-phenethyl-1,3,2-dioxaborolane
1-phenyl-2-bromoethane
| Conditions | Yield |
|---|---|
| With trimethylsilyl trifluoromethanesulfonate; 2-methoxybenzo[d][1,3,2]dioxaborole; benzenesulfonyl bromide In methanol; dichloromethane; benzene at 70℃; for 16h; Inert atmosphere; | 75% |
2-phenylethanol
triphenylphosphine
A
1-phenyl-2-bromoethane
B
Triphenylphosphine oxide
| Conditions | Yield |
|---|---|
| With carbon tetrabromide In 1,2-dichloro-ethane | A 72% B n/a |
| Conditions | Yield |
|---|---|
| With lithium bromide In N,N-dimethyl-formamide at 120℃; Inert atmosphere; | A 17% B 72% |
allyl bromide
A
3,5-diphenyl-4-(2-propen-1-yl)isoxazole
B
1-phenyl-2-bromoethane
| Conditions | Yield |
|---|---|
| With tetrabutylammomium bromide; palladium diacetate In N,N-dimethyl-formamide at 80℃; for 1h; | A 68% B 65 %Spectr. |
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The 2-Phenylethyl bromide with CAS registry number of 103-63-9 is also known as Benzene,(2-bromoethyl)-. The IUPAC name is 2-Bromoethylbenzene. Its EINECS registry number is 203-130-8. In addition, the formula is C8H9Br and the molecular weight is 185.08. This chemical is a colourless to yellow liquid that miscible with ether, benzene but insoluble in water. It may cause damage to health and should be stored away from oxidants. What's more, this chemical is used as pharmaceutical and pesticide intermediates, and it is also used for organic synthesis.
Physical properties about 2-Phenylethyl bromide are: (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): 131.12; (6)ACD/BCF (pH 7.4): 131.12; (7)ACD/KOC (pH 5.5): 1141.38; (8)ACD/KOC (pH 7.4): 1141.38; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.556; (11)Molar Refractivity: 43.53 cm3; (12)Molar Volume: 135.4 cm3; (13)Surface Tension: 37.8 dyne/cm; (14)Density: 1.366 g/cm3; (15)Flash Point: 89.4 °C; (16)Enthalpy of Vaporization: 43.83 kJ/mol; (17)Boiling Point: 220.5 °C at 760 mmHg; (18)Vapour Pressure: 0.167 mmHg at 25 °C.
Preparation of 2-Phenylethyl bromide: it is prepared by reaction of phenylethanol with hydrogen bromide. Firstly, phenylethanol is heated to 110 °C and hydrogen bromide is slowly passed into for refluxing. After reaction, the reaction mixture is cooled, washed with water, 10% sodium carbonate solution and water by turns. At last, product is obtained by drying with anhydrous potassium carbonate, vacuum distillation and collecting distillate at 97-99 °C. The yield is about 90%.
Uses of 2-Phenylethyl bromide: it is used to produce 1-phenethyl-piperidine by reaction with piperidine. The reaction occurs with solvent toluene and other condition of heating for 24 hours. The yield is about 36%.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. Besides, it is harmful if swallowed. During using it, wear suitable gloves and eye/face protection. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC=C(C=C1)CCBr
2. InChI: InChI=1S/C8H9Br/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
3. InChIKey: WMPPDTMATNBGJN-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 811mg/kg (811mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | National Technical Information Service. Vol. OTS0536710, |
