1,4,7,10,13,16-Benzohexaoxacyclooctadecin-18-amine,2,3,5,6,8,9,11,12,14,15-decahydro- (68941-06-0)

The 4'-Aminobenzo-18-crown-6, its cas register number is 68941-06-0. It also can be called as 1,4,7,10,13,16-Benzohexaoxacyclooctadecin-18-amine,2,3,5,6,8,9,11,12,14,15-decahydro- and the Systematic name about this chemical is 2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecin-18-amine.

Physical properties about 4'-Aminobenzo-18-crown-6 are: (1)#H bond acceptors: 7; (2)#H bond donors: 2; (3)#Freely Rotating Bonds: 1; (4)Polar Surface Area: 58.62 ?2; (5)Index of Refraction: 1.48; (6)Molar Refractivity: 84.57 cm3; (7)Molar Volume: 297.6 cm3; (8)Polarizability: 33.52 10-24cm3; (9)Surface Tension: 39.7 dyne/cm; (10)Enthalpy of Vaporization: 78.3 kJ/mol; (11)Vapour Pressure: 1.36E-10 mmHg at 25°C

Preparation: this chemical can be prepared by 4-Nitrobenzo-18-crown-6. This reaction will need reagent hydrazine hydrate, Pd/C and ethanol. The reaction time is 45 min with reaction needs heating. The yield is about 71 % .

Uses of 4'-Aminobenzo-18-crown-6: it can be used to react with carbonyl dichloride  to produce 2-isocyanato-6,7,9,10,12,13,15,16,18,19-decahydro-5,8,11,14,17,20-hexaoxa-benzocyclooctadecene. It will need reagent chlorobenzene. The yield is about 87.4 %. Also it needs heating.

When you are using this chemical, you should be very cautious. Being a kind of irritant chemical, it is irritating to eyes, respiratory system and skin. When you are contacting with it, wear suitable protective clothing. And if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O1CCOc2ccc(N)cc2OCCOCCOCCOCC1
(2)InChI: InChI=1/C16H25NO6/c17-14-1-2-15-16(13-14)23-12-10-21-8-6-19-4-3-18-5-7-20-9-11-22-15/h1-2,13H,3-12,17H2
(3)InChIKey: PZXYILUXRGTFGD-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C16H25NO6/c17-14-1-2-15-16(13-14)23-12-10-21-8-6-19-4-3-18-5-7-20-9-11-22-15/h1-2,13H,3-12,17H2
(5)Std. InChIKey: PZXYILUXRGTFGD-UHFFFAOYSA-N