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| CAS No.: | 694-87-1 |
|---|---|
| Name: | Bicyclo[4.2.0]octa-1,3,5-triene |
| Molecular Structure: | |
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| 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 |
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- 71825-51-92-methyl-2-(4-nitrophenyl)propanenitrile
| 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. |
- 78091-33-5
(Z)-3,4-diethylhexa-1,5-diyn-3-ene
A
- 292638-84-7
styrene
B
- 119-64-2
tetralin
C
- 694-87-1
benzocyclobutene
D
- 122911-16-4
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% |
- 78091-33-5
(Z)-3,4-diethylhexa-1,5-diyn-3-ene
A
- 119-64-2
tetralin
B
- 7564-63-8
2-ethylstyrene
C
- 694-87-1
benzocyclobutene
D
- 122911-16-4
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% |
- 89-92-9
2-methylbenzyl bromide
A
- 95-47-6
o-xylene
B
- 694-87-1
benzocyclobutene
C
- 952-80-7
1,2-bis(2-methylphenyl)ethane
D
- 36888-18-3
(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 |
- 1633-22-3
[2.2]Paracyclophan
A
- 292638-84-7
styrene
B
- 106-42-3
para-xylene
C
- 694-87-1
benzocyclobutene
D
- 108-88-3
toluene
E
- 71-43-2
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; |
- 1633-22-3
[2.2]Paracyclophan
A
- 292638-84-7
styrene
B
- 106-42-3
para-xylene
C
- 694-87-1
benzocyclobutene
D
- 71-43-2
benzene
| Conditions | Yield |
|---|---|
| at 930℃; Further byproducts given; | A 55% B 31% C 4% D 4% |
- 78808-36-3
1,2-bis[(phenylseleno)methyl]benzene
A
- 35951-68-9
1,3-dihydro-2-benzoselenophene
B
- 694-87-1
benzocyclobutene
C
- 120-12-7
anthracene
D
- 1666-13-3
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% |
- 68913-13-3
1,1-Dichlorobenzocyclobutene
- 694-87-1
benzocyclobutene
| Conditions | Yield |
|---|---|
| With ammonia; lithium; isopropyl alcohol In diethyl ether at -60 - -40℃; for 6h; | 46% |
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Specification
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