Benzocyclobutene CAS#: 694-87-1; 凯望编码 (ChemWhat Code): 30685
Identification
| 英文名 | Benzocyclobutene |
| IUPAC Name | bicyclo[4.2.0]octa-1,3,5-triene |
| 分子结构 |  |
| CAS编号 | 694-87-1 |
| EINECS Number | No data available |
| MDL Number | MFCD01321219 |
| Beilstein Registry Number | No data available |
| 别名 | benzocyclobuteneBenzocyclobutenbicyclo[4.2.0]octa-1,3,5-triene1,2-dihydrobenzocyclobutene1,2-dihydrocyclobutabenzenecyclobutabenzeneBicyclo<4.2.0>octa-1,3,5-triene |
| 分子式 | C8H8 |
| 分子量 | 104.152 |
| InChI | InChI=1S/C8H8/c1-2-4-8-6-5-7(8)3-1/h1-4H,5-6H2 |
| InChI Key | UMIVXZPTRXBADB-UHFFFAOYSA-N |
| Canonical SMILES | c1ccc2c(c1)CC2 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN110862292 | Preparation method of 1-aryl-1,2-dibromoethane | 2020 |
| US4107200 | Bis(aminopropyl) arylacetonitriles and preparation thereof | 1978 |
Physical Data
| Appearance | Colorless transparent liquid |
| Solubility | It is soluble in water as well as soluble in alcohol, benzene. |
| Boiling point | 150 °C/748 mmHg (lit.) |
| Refractive index | n20/D 1.541(lit.) |
| Sensitivity | Air Sensitive & Hygroscopic |
| Melting Point, °C |
| -75 |
| -24 – -23 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 74 – 75 | 67 |
| 65 – 68 | 20 |
| 49 – 54 | 10 |
| 147 – 150 | |
| 87 – 89 | 100 |
| 62 – 64 | 40 |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C |
| 1.5404 | 589 | 21 |
| 1.5405 | 589 | 21 |
| 1.5421 | 589 | 20 |
| 1.5425 | 589 | 20 |
| 1.5409 | 589 | 25 |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
| 1.175 | ||
| 0.9577 | 4 | 20 |
| 0.957 | 4 | 25 |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| NMR spectrum of the complex | acetone-d6 | 37.9 | Cr(CO)3 |
| NMR spectrum of the complex | benzene-d6 | 37.9 | Mo(CO)3 |
| NMR spectrum of the complex | toluene-d8 | 37.9 | W(CO)3 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | chloroform-d1 | 300 |
| Chemical shifts | 13C | chloroform-d1 | 75 |
| Chemical shifts | 1H | CDCl3 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Intensity of IR bands, Bands, Spectrum | neat liquid | |
| Intensity of IR bands, Bands, Spectrum | neat (no solvent, gas phase) | |
| Bands | neat liquid | |
| Bands | 780 – 715 cm**(-1) | |
| Spectrum | 5000 – 625 cm**(-1) |
| Description (Mass Spectrometry) |
| gas chromatography mass spectrometry (GCMS), time-of-flight mass spectra (TOFMS), spectrum |
| gas chromatography mass spectrometry (GCMS), electron impact (EI), spectrum |
| spectrum, electron impact (EI) |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| Spectrum | acetonitrile | ||
| Absorption maxima | 205, 270 | ||
| Spectrum | ethanol | Ratio of solvents: 0.1N | 200 – 275 nm |
Route of Synthesis (ROS)
| Conditions | Yield |
| With bromine In water at 20℃; for 4.5h; Reagent/catalyst; Cooling with ice; Darkness; | 76.9% |
| With bromine; sodium dodecyl-sulfate In water at 0℃; for 1h; Reagent/catalyst; Temperature; Inert atmosphere; Schlenk technique; Darkness; | 67% |
| With bromine; iodine; acetic acid In water at 0 – 20℃; | 51.1% |
Safety and Hazards
| Pictogram(s) |   |
| Signal | Warning |
| GHS Hazard Statements | H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H332 (31%): Harmful if inhaled [Warning Acute toxicity, inhalation] H412 (31%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P210, P233, P240, P241, P242, P243, P261, P271, P273, P280, P303+P361+P353, P304+P340, P317, P370+P378, P403+P235, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | No data available |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 104.152 |
| logP | 2.346 |
| HBA | 0 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 0 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Microelectronics Insulating Material Low-k dielectric layer for intermetal dielectric (IMD) insulation in integrated circuits, reducing signal delay and power consumption. Dielectric layer in RF (radio frequency) and high-frequency devices to minimize signal loss. |
| Optoelectronics & Optical Waveguides High transparency and thermal stability make BCB suitable for optical waveguide core or cladding layers in photonic devices and optical communication systems. |
| Passivation & Packaging Chip passivation/protective layer to shield against moisture, ions, and mechanical stress. Buffer and bonding material in flip-chip and MEMS devices. |
| High-Frequency & Antenna Substrates Low dielectric loss and constant make it ideal for high-frequency antennas, millimeter-wave, and 5G RF packaging. |
| High-Temperature Coatings & Adhesives Blended with other polymers or inorganic materials to form thermally resistant coatings or structural adhesives for electronics. |
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认证生产商 | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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