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| CAS No.: | 53408-96-1 |
|---|---|
| Name: | 4-Nitrobenzo-18-crown-6 |
| Article Data: | 17 |
| Molecular Structure: | |
|
|
|
| Formula: | C16H23NO8 |
| Molecular Weight: | 357.361 |
| Synonyms: | 4'-Nitrobenzo-18-crown-6-ether; |
| Density: | 1.163 g/cm3 |
| Melting Point: | 82-86 °C |
| Boiling Point: | 515.4 °C at 760 mmHg |
| Flash Point: | 210.2 °C |
| Appearance: | light yellow fluffy powder |
| Hazard Symbols: |
 Xi,  C,  F
|
| Risk Codes: | 36/37/38-34-11 |
| Safety: | 26-36-45-36/37/39-16 |
| PSA: | 101.20000 |
| LogP: | 1.95560 |
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Specification
The 4-Nitrobenzo-18-crown-6, with the CAS registry number 53408-96-1, is also known as 4'-Nitrobenzo-18-crown-6-ether. It belongs to the product categories of Crown Ethers; Functional Materials; Macrocycles for Host-Guest Chemistry; Chelation/Complexation Compounds; Crown Ethers; Synthetic Reagents. This chemical's molecular formula is C16H23NO8 and molecular weight is 357.36. What's more, its IUPAC name is 20-Nitro-2, 5, 8, 11, 14, 17-hexaoxabicyclo[16.4.0]docosa-1(18), 19, 21-triene. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, you should ensure the work place is well-ventilated.
Physical properties about 4-Nitrobenzo-18-crown-6 are: (1)ACD/LogP: 0.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.71; (4)ACD/LogD (pH 7.4): 0.71; (5)ACD/BCF (pH 5.5): 2.05; (6)ACD/BCF (pH 7.4): 2.05; (7)ACD/KOC (pH 5.5): 58.1; (8)ACD/KOC (pH 7.4): 58.1; (9)#H bond acceptors: 9; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 101.2 Å2; (13)Index of Refraction: 1.477; (14)Molar Refractivity: 86.88 cm3; (15)Molar Volume: 307.2 cm3; (16)Polarizability: 34.44×10-24 cm3; (17)Surface Tension: 40.8 dyne/cm; (18)Density: 1.163 g/cm3; (19)Flash Point: 210.2 °C; (20)Enthalpy of Vaporization: 75.75 kJ/mol; (21)Boiling Point: 515.4 °C at 760 mmHg; (22)Vapour Pressure: 3.21E-10 mmHg at 25 °C.
Preparation of 4-Nitrobenzo-18-crown-6: this chemical is prepared by Crown ether/benzo-18-crown-6. The reaction needs reagent 70 % HNO3. Meanwhile, it needs solvents CHCl3 and Acetic acid. The reaction temperature is 20 °C. The yield is about 74 %.
Uses of 4-Nitrobenzo-18-crown-6: it is used to produce other chemicals. For example, it is used to produce 4-Aminobenzo-18-crown-6. This reaction needs reagent Hydrazine hydrate, catalyst Pd/C and solvent Dioxane. The reaction time is 3 hours with reaction temperature of 100 °C. The yield is about 96 %.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is highly flammable, and it may catch fire on contacting with an ignition source. Hence, keep it away from sources of ignition.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1cc2OCCOCCOCCOCCOCCOc2cc1
(2) InChI: InChI=1/C16H23NO8/c18-17(19)14-1-2-15-16(13-14)25-12-10-23-8-6-21-4-3-20-5-7-22-9-11-24-15/h1-2,13H,3-12H2
(3) InChIKey: LQXOKBZWNFJJGI-UHFFFAOYAB