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| CAS No.: | 60835-69-0 |
|---|---|
| Name: | 4-Nitrobenzo-15-crown-5 |
| Molecular Structure: | |
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| Formula: | C14H19NO7 |
| Molecular Weight: | 313.31 |
| Synonyms: | 4-Nitrobenzo-15-crown-5;NSC 175879; |
| Density: | 1.191g/cm3 |
| Melting Point: | 93-97 °C(lit.) |
| Boiling Point: | 468 °C at 760 mmHg |
| Flash Point: | 199 °C |
| Appearance: | light yellow granular powder |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 91.97000 |
| LogP: | 1.93900 |
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Specification
The 4-Nitrobenzo-15-crown-5, with CAS registry number 60835-69-0, belongs to the following product categories: (1)Crown Ethers; (2)Functional Materials; (3)Macrocycles for Host-Guest Chemistry; (4)Chelation/Complexation Compounds; (5)Crown Ethers; (6)Synthetic Reagents. It has the systematic name of 15-nitro-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine. This chemical is a kind of light yellow granular powder.
Physical properties of 4-Nitrobenzo-15-crown-5: (1)ACD/LogP: 0.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.85; (4)ACD/LogD (pH 7.4): 0.85; (5)ACD/BCF (pH 5.5): 2.59; (6)ACD/BCF (pH 7.4): 2.59; (7)ACD/KOC (pH 5.5): 68.85; (8)ACD/KOC (pH 7.4): 68.85; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 91.97 Å2; (13)Index of Refraction: 1.49; (14)Molar Refractivity: 76.05 cm3; (15)Molar Volume: 262.9 cm3; (16)Polarizability: 30.15×10-24cm3; (17)Surface Tension: 42.7 dyne/cm; (18)Density: 1.191 g/cm3; (19)Flash Point: 199 °C; (20)Enthalpy of Vaporization: 70.22 kJ/mol; (21)Boiling Point: 468 °C at 760 mmHg; (22)Vapour Pressure: 1.74E-08 mmHg at 25°C.
Preparation: this chemical can be prepared by crown ether/benzo-15-crown-5. This reaction will need reagent HNO3 and solvent acetic acid.
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Uses of4-Nitrobenzo-15-crown-5: it can be used to produce 4'-aminobenzo-15-crown-5. This reaction will need reagent hydrogen.
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When you are using this chemical, please be cautious about it as the following:
The 4-Nitrobenzo-15-crown-5 irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2ccc1OCCOCCOCCOCCOc1c2
(2)InChI: InChI=1/C14H19NO7/c16-15(17)12-1-2-13-14(11-12)22-10-8-20-6-4-18-3-5-19-7-9-21-13/h1-2,11H,3-10H2
(3)InChIKey: XIWRBQVYCZCEPG-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C14H19NO7/c16-15(17)12-1-2-13-14(11-12)22-10-8-20-6-4-18-3-5-19-7-9-21-13/h1-2,11H,3-10H2
(5)Std. InChIKey: XIWRBQVYCZCEPG-UHFFFAOYSA-N