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CAS No.: | 694-87-1 |
---|---|
Name: | Bicyclo[4.2.0]octa-1,3,5-triene |
Article Data: | 70 |
Molecular Structure: | |
Formula: | C8H8 |
Molecular Weight: | 104.152 |
Synonyms: | 1,2-Dihydrobenzocyclobutene;1,2-Dihydrocyclobutabenzene;Benzocyclobutane;Benzocyclobutene, 1,2-dihydro-;Bicyclo[4.2.0]octa-2,4,6-triene;Cyclobutabenzene;Bicyclo(4.2.0)octa-1,3,5-triene; |
Density: | 1.033 g/cm3 |
Boiling Point: | 164.3 °C at 760 mmHg |
Flash Point: | 40.1 °C |
Hazard Symbols: | R10:; |
Risk Codes: | 10 |
Safety: | 16 |
Transport Information: | UN 3295 3/PG 3 |
PSA: | 0.00000 |
LogP: | 1.78520 |
Conditions | Yield |
---|---|
at 780℃; under 0.2 Torr; for 4h; flash vacuum pyrolysis; | 85% |
at 800℃; Inert atmosphere; Schlenk technique; Pyrolysis; | 82% |
at 800℃; under 0.375038 Torr; Pyrolysis; | 45% |
at 780℃; under 0.3 Torr; Cyclization; | |
at 780℃; under 0.3 Torr; |
Conditions | Yield |
---|---|
at 647℃; under 0.08 Torr; | A 3% B 77% |
at 647℃; | A 2 % Chromat. B 80 % Chromat. |
(Z)-3,4-diethylhexa-1,5-diyn-3-ene
A
styrene
B
tetralin
C
benzocyclobutene
D
cis-5-decene-3,7-diyne
Conditions | Yield |
---|---|
at 500℃; Further byproducts given; | A 1.3% B 1.6% C 7.8% D 76.8% |
(Z)-3,4-diethylhexa-1,5-diyn-3-ene
A
tetralin
B
2-ethylstyrene
C
benzocyclobutene
D
cis-5-decene-3,7-diyne
Conditions | Yield |
---|---|
at 500℃; Further byproducts given; | A 1.6% B 7.8% C 7.8% D 76.8% |
at 500℃; Further byproducts given; | A 1.6% B 8.8% C 7.8% D n/a |
Conditions | Yield |
---|---|
With magnesium at 600℃; | A 15% B 73% |
2-methylbenzyl bromide
A
o-xylene
B
benzocyclobutene
C
1,2-bis(2-methylphenyl)ethane
D
(E)-2,2'-dimethylstilbene
Conditions | Yield |
---|---|
With magnesium at 600℃; under 0.15 Torr; | A n/a B n/a C 70% D n/a |
[2.2]Paracyclophan
A
styrene
B
para-xylene
C
benzocyclobutene
D
toluene
E
benzene
Conditions | Yield |
---|---|
at 970℃; Product distribution; | A 55% B 31% C 4% D 3% E 4% |
at 930℃; under 0.1 Torr; Product distribution; Mechanism; detected by 13C nmr; |
[2.2]Paracyclophan
A
styrene
B
para-xylene
C
benzocyclobutene
D
benzene
Conditions | Yield |
---|---|
at 930℃; Further byproducts given; | A 55% B 31% C 4% D 4% |
1,2-bis[(phenylseleno)methyl]benzene
A
1,3-dihydro-2-benzoselenophene
B
benzocyclobutene
C
anthracene
D
diphenyl diselenide
Conditions | Yield |
---|---|
at 600℃; under 20 Torr; for 0.0333333h; Further byproducts given; | A 38% B 7% C 16% D 47% |
at 600℃; under 20 Torr; Further byproducts given; | A 38% B 7% C 18% D 47% |
1,1-Dichlorobenzocyclobutene
benzocyclobutene
Conditions | Yield |
---|---|
With ammonia; lithium; isopropyl alcohol In diethyl ether at -60 - -40℃; for 6h; | 46% |
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The Bicyclo[4.2.0]octa-1,3,5-triene, with the CAS registry number 694-87-1, is also called Benzocyclobutene. And the molecular formula of the chemical is C8H8. What's more, while dealing with this flammable chemical, you should be cautious: Keep away from sources of ignition and no smoking.
The characteristics of Bicyclo[4.2.0]octa-1,3,5-triene are as followings: (1)ACD/LogP: 2.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.78; (4)ACD/LogD (pH 7.4): 2.78; (5)ACD/BCF (pH 5.5): 75.73; (6)ACD/BCF (pH 7.4): 75.73; (7)ACD/KOC (pH 5.5): 770.53; (8)ACD/KOC (pH 7.4): 770.53; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 33.81 cm3; (15)Molar Volume: 100.7 cm3; (16)Polarizability: 13.4×10-24cm3; (17)Surface Tension: 39.9 dyne/cm; (18)Density: 1.033 g/cm3; (19)Flash Point: 40.1 °C; (20)Enthalpy of Vaporization: 38.43 kJ/mol; (21)Boiling Point: 164.3 °C at 760 mmHg; (22)Vapour Pressure: 2.6 mmHg at 25°C.
Uses of Bicyclo[4.2.0]octa-1,3,5-triene: It can react with chloro-trimethyl-silane to produce 2,5-Bis(trimethylsilyl)bicyclo[4.2.0]octa-1(6),3-diene. This reaction will need reagent Li, and the menstruum tetrahydrofuran. The reaction time is 4 hours with temperature of 0°C, and the yield is about 92%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cccc2c1CC2
(2)InChI: InChI=1/C8H8/c1-2-4-8-6-5-7(8)3-1/h1-4H,5-6H2
(3)InChIKey: UMIVXZPTRXBADB-UHFFFAOYAR