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| CAS No.: | 259-79-0 |
|---|---|
| Name: | Biphenylene |
| Molecular Structure: | |
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| Formula: | C12H8 |
| Molecular Weight: | 152.196 |
| Synonyms: | Cyclobutadibenzene;Dibenzocyclobutadiene;Diphenylene;NSC 101862; |
| Density: | 1.19 g/cm3 |
| Melting Point: | 113-114 °C(lit.) |
| Boiling Point: | 262.417 °C at 760 mmHg |
| Flash Point: | 99.575 °C |
| Hazard Symbols: | N |
| Risk Codes: | 51/53 |
| Safety: | 61-29-24/25 |
| PSA: | 0.00000 |
| LogP: | 3.33400 |
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Specification
This chemical is called Biphenylene, and its CAS registry number is 259-79-0. With the molecular formula of C12H8, its molecular weight is 152.19. Additionally, its product categories are Biphenyl derivatives; Biphenyl & Diphenyl ether. Generally, Biphenylene is probably best known as the dimer of benzyne.
Other characteristics of the Biphenylene can be summarised as followings: (1)ACD/LogP: 3.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.82; (4)ACD/LogD (pH 7.4): 3.82; (5)ACD/BCF (pH 5.5): 470.799; (6)ACD/BCF (pH 7.4): 470.799; (7)ACD/KOC (pH 5.5): 2849.83; (8)ACD/KOC (pH 7.4): 2849.83; (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: 1.799; (14)Molar Refractivity: 54.622 cm3; (15)Molar Volume: 127.862 cm3; (16)Polarizability: 21.654×10-24cm3; (17)Surface Tension: 53.531 dyne/cm; (18)Density: 1.19 g/cm3; (19)Flash Point: 99.575 °C; (20)Enthalpy of Vaporization: 48.002 kJ/mol; (21)Boiling Point: 262.417 °C at 760 mmHg; (22)Vapour Pressure: 0.018 mmHg at 25°C.
Production method of this chemical: The Biphenylene could be obtained by the reactant of 2,3-bis(trimethylsilyl)-Biphenylene. This reaction needs the reagent of trifluoroacetic acid, and the solvent of CH2Cl2. The yield is 73 %. In addition, this reaction should be taken for 1 hour.
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Uses of this chemical: The 2-bromo-Biphenylene could be obtained by the reactant of Biphenylene. This reaction needs the reagent of CCl4, pyridine, bromine.
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When you are using this chemical, please be cautious about it as the following: This chemical is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Avoid releasing to the environment and contacting with skin and eyes. Refer to special instructions / safety data sheets.
You can still convert the following datas into molecular structure:
1.SMILES: c1ccc-2c(c1)-c3c2cccc3
2.InChI: InChI=1/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H
3.InChIKey: IFVTZJHWGZSXFD-UHFFFAOYAR