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CAS No.: | 821-06-7 |
---|---|
Name: | (E)-1,4-Dibromobut-2-ene |
Article Data: | 28 |
Molecular Structure: | |
Formula: | C4H6Br2 |
Molecular Weight: | 213.9 |
Synonyms: | 2-Butene,1,4-dibromo-, (E)- (8CI);2-Butene, 1,4-dibromo-, trans- (4CI);(2E)-1,4-Dibromo-2-butene;(E)-1,4-Dibromo-2-butene;1,4-Dibromo-(E)-2-butene;1,4-Dibromo-2-(E)-butene;1,4-Dibromo-trans-2-butene;trans-1,4-Dibromo-2-butene;(2E)-1,4-dibromobut-2-ene; |
EINECS: | 212-472-7 |
Density: | 1.867 g/cm3 |
Melting Point: | 48-51 °C(lit.) |
Boiling Point: | 203 °C at 760 mmHg |
Flash Point: | 71.9 °C |
Solubility: | slightly soluble in water |
Appearance: | white to light yellow crystal powder |
Hazard Symbols: | |
Risk Codes: | 34-23/25 |
Safety: | 26-36/37/39-45-28A |
Transport Information: | UN 2923 8/PG 2 |
PSA: | 0.00000 |
LogP: | 2.33240 |
Conditions | Yield |
---|---|
With bromine In chloroform at -78 - 23℃; | 100% |
With bromine In tetrachloromethane at -78 - 20℃; for 16h; | 58% |
With bromine In tetrachloromethane at -78 - 20℃; for 16h; | 58% |
allyl bromide
A
cis-1,4-dibromo-2-butene
B
(E)-1,4-dibromobutene
C
ethene
Conditions | Yield |
---|---|
With Hoveyda-Grubbs catalyst second generation In acetone at 25℃; for 1h; Grubbs Olefin Metathesis; Flow reactor; Overall yield = > 95 %; | A n/a B 95% C n/a |
Conditions | Yield |
---|---|
With phosphorus tribromide | 65% |
s-butyl bromide
A
(E/Z)-crotyl bromide
B
2,3-dibromobutane
C
(E)-1,4-dibromobutene
D
2,2-dibromobutane
Conditions | Yield |
---|---|
With hydrogen bromide; bromine at 100℃; under 80 Torr; for 0.25h; Heating; Irradiation; Further byproducts given; | A 8.5% B 6.3% C 39.7% D 22.5% |
With bromine at 100℃; under 80 Torr; for 0.25h; Heating; Irradiation; Further byproducts given; | A 20.3% B 3.9% C 31% D 34.6% |
s-butyl bromide
A
(E/Z)-crotyl bromide
B
(E)-1,4-dibromobutene
C
2,2-dibromobutane
D
1,3-dibromobutane
Conditions | Yield |
---|---|
With hydrogen bromide; bromine at 100℃; under 80 Torr; for 0.25h; Heating; Irradiation; Further byproducts given; | A 14.6% B 39.1% C 21.6% D 2.5% |
pyridine perbromide
buta-1,3-diene
A
(E)-1,4-dibromobutene
B
3,4-dibromo-1-butene
C
N-(4-bromo-1-buten-3-yl)pyridinium bromide
Conditions | Yield |
---|---|
In 1,2-dichloro-ethane at 20℃; for 0.5h; Yields of byproduct given; | A n/a B n/a C 35% |
s-butyl bromide
A
2,3-dibromobutane
B
(E)-1,4-dibromobutene
C
2,2-dibromobutane
D
1,2,3,4-tetrabromobutane
Conditions | Yield |
---|---|
With bromine at 100℃; under 80 Torr; for 0.25h; Heating; Irradiation; Further byproducts given; | A 10.2% B 24% C 24% D 9% |
s-butyl bromide
A
2,3-dibromobutane
B
(E)-1,4-dibromobutene
C
2,2-dibromobutane
D
1,2,3-tribromobutane
Conditions | Yield |
---|---|
With hydrogen bromide; bromine at 100℃; under 80 Torr; for 0.25h; Heating; Irradiation; Further byproducts given; | A 13.7% B 19.2% C 23.8% D 12.5% |
Conditions | Yield |
---|---|
With tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride In dichloromethane for 0.183333h; Inert atmosphere; | 15% |
Conditions | Yield |
---|---|
at 61 - 100℃; Kinetics; | |
at 61 - 100℃; Mechanism; |
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The trans-1,4-Dibromobut-2-ene, with the CAS registry number 821-06-7 and EINECS registry number 212-472-7, has the systematic name and IUPAC name of (2E)-1,4-dibromobut-2-ene. It is a kind of white to light yellow crystal powder, and belongs to the following product categories: Alkenyl; Halogenated Hydrocarbons; Organic Building Blocks. And the molecular formula of this chemical is C4H6Br2. What's more, it should be stored in the refrigerator.
The physical properties of trans-1,4-Dibromobut-2-ene are as following: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.41; (4)ACD/LogD (pH 7.4): 2.41; (5)ACD/BCF (pH 5.5): 39.68; (6)ACD/BCF (pH 7.4): 39.68; (7)ACD/KOC (pH 5.5): 485.15; (8)ACD/KOC (pH 7.4): 485.15; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 36.1 cm3; (15)Molar Volume: 114.5 cm3; (16)Polarizability: 14.31×10-24cm3; (17)Surface Tension: 37.1 dyne/cm; (18)Density: 1.867 g/cm3; (19)Flash Point: 71.9 °C; (20)Enthalpy of Vaporization: 42.13 kJ/mol; (21)Boiling Point: 203 °C at 760 mmHg; (22)Vapour Pressure: 0.405 mmHg at 25°C.
Preparation and uses of trans-1,4-Dibromobut-2-ene: It can be prepared by 1,3-butadiene and bromine. Dissolve 126g liquid 1,3-butadiene with the 20mL carbon tetrachloride at -5°C to 15°C. Drop 76mL bromine into the solution with stirring in the presence of solvent carbon tetrachloride. By reduced pressure distillation, the carbon tetrachloride is evaporated, and add isopyknic sherwood oil and keep the temperature 60-90 °C. After filter and cool, it will separate out trans-1,4-Dibromobut-2-ene. What's more, it is usually used as intermediate in the organic synthesis.
You should be cautious while dealing with this chemical. It is toxic by inhalation and if swallowed, and it may also cause burns. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible); After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer).
You can still convert the following datas into molecular structure:
(1)SMILES: BrC/C=C/CBr
(2)InChI: InChI=1/C4H6Br2/c5-3-1-2-4-6/h1-2H,3-4H2/b2-1+
(3)InChIKey: RMXLHIUHKIVPAB-OWOJBTEDBG
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | 29mg/kg (29mg/kg) | Shell Chemical Company. Unpublished Report. Vol. -, Pg. 9, 1961. | |
rat | LD50 | oral | 62mg/kg (62mg/kg) | Shell Chemical Company. Unpublished Report. Vol. -, Pg. 9, 1961. |