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| CAS No.: | 1633-22-3 |
|---|---|
| Name: | [2.2]Paracyclophane |
| Molecular Structure: | |
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| Formula: | C16H16 |
| Molecular Weight: | 208.303 |
| Synonyms: | 1,4-Carbophane;Cyclobis(benzene-1,4-dimethylene);Di-1,4-xylylene;Di-p-xylylene;NSC 91575;[2.2](1,4)Cyclophane;[2.2]-p-Cyclophane;2.2 -paracyclophane;[2.2]Paracyclophane; |
| EINECS: | 216-644-2 |
| Density: | 1.033 g/cm3 |
| Melting Point: | 285-288 °C |
| Boiling Point: | 320.7 °C at 760mmHg |
| Flash Point: | 154 °C |
| Solubility: | insoluble in water |
| Appearance: | white to light beige crystalline powder |
| Hazard Symbols: |
 Xi, C, F
|
| Risk Codes: | 11-34 |
| Safety: | 24/25-45-36/37/39-26-16 |
| PSA: | 0.00000 |
| LogP: | 3.57040 |
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Specification
1.Introduction of [2.2]Paracyclophane
The systematic name of this chemical is tricyclo[8.2.2.2~4,7~]hexadeca-1(12),4,6,10,13,15-hexaene. With the CAS registry number 1633-22-3, it is also named as Cyclobis(benzene-1,4-dimethylene). The product's categories are Cyclophanes; Functional Materials; Macrocycles for Host-Guest Chemistry. It is white to light beige crystalline powder which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
2.Properties of [2.2]Paracyclophane
(1)ACD/LogP: 5.91; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.91; (4)ACD/LogD (pH 7.4): 5.91; (5)ACD/BCF (pH 5.5): 18382.75; (6)ACD/BCF (pH 7.4): 18382.75; (7)ACD/KOC (pH 5.5): 39269.14; (8)ACD/KOC (pH 7.4): 39269.14; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)Index of Refraction: 1.585; (12)Molar Refractivity: 67.63 cm3; (13)Molar Volume: 201.5 cm3; (14)Polarizability: 26.81×10-24 cm3; (15)Surface Tension: 40 dyne/cm; (16)Enthalpy of Vaporization: 54 kJ/mol; (17)Vapour Pressure: 0.000587 mmHg at 25°C; (18)Exact Mass: 208.125201; (19)MonoIsotopic Mass: 208.125201; (20)Heavy Atom Count: 16; (21)Complexity: 156.
3.Structure descriptors of [2.2]Paracyclophane
1. SMILES:c13ccc(cc1)CCc2ccc(cc2)CC3
2. InChI:InChI=1/C16H16/c1-2-14-4-3-13(1)9-10-15-5-7-16(8-6-15)12-11-14/h1-8H,9-12H2
3. InChIKey:OOLUVSIJOMLOCB-UHFFFAOYAY
4.Preparation of [2.2]Paracyclophane
[2.2]Paracyclophane can be obtained by 2,11-Dithia[3,3]-paracyclophan. This reaction needs reagent Fe(CO)5 and solvent toluene by heating. The reaction time is 24 hours. The yield is 62%.
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5.Uses of [2.2]Paracyclophane
[2.2]Paracyclophane can react with acetyl chloride to get 1-(1,4(1,4)-dibenzena-cyclohexaphan-12-yl)-ethanone. This reaction needs reagents AlCl3 and 1,1,2,2-tetrachloro-ethane.
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6.Safety information of [2.2]Paracyclophane
It is highly flammable and can cause burns, so popele should keep it away from sources of ignition. And people also must avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)