12219-02-2 Purity
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Specification
There are two synthetic routes for the aromatic amination of acid blue 140. One is to use the reactant 2-methyl-4-n-butylaniline as the solvent and boric acid as the catalyst. The yield of this route does not exceed 70%. The other is obtained by using n-butanol as the solvent and reacting at 115°C-120°C for more than 24 hours. The yield of this route does not exceed 65%.
Improved preparation process of aromatic amination
· Put 100g of 2-methyl-4-n-butylaniline (98%) and 2.2g of 31% hydrochloric acid into a 500ml four-neck bottle.
· Ventilate nitrogen, add 20g of 1,4-dihydroxyanthraquinone (99%) and 6.5g of boric acid (99%).
· Raise the temperature to 80°C to 85°C, add 0.5g of zinc powder, stir for 10 minutes, then raise the temperature to 98°C to 100°C, and turn on the vacuum pump to maintain appropriate vacuum for dehydration.
· The temperature is maintained at 98°C ~ 100°C, and the purple monosubstituted substance disappears after 2 hours of insulation.
· After another 1 hour of incubation, the yellow leuco body disappears, turn off the nitrogen, and then slowly add 200 ml of 90°C hot water.
· Add hydrochloric acid to adjust pH=1~2, stir at 90°C ~95°C for 10 minutes and then filter with suction. Rinse the filter cake with 200ml of 1% hydrochloric acid water, and then wash it with hot water until it is clear. The filter cake was dried to obtain acid blue 140 product.
The molecular formula of Acid Blue 140 is C36H34Br2N2Na2O8S2.
The molecular weight of Acid Blue 140 is 892.6 g/mol.
The IUPAC name of Acid Blue 140 is disodium;2-bromo-3-[[4-(2-bromo-4-butyl-6-methyl-3-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-6-butyl-4-methylbenzenesulfonate.
The InChIKey of Acid Blue 140 is RPLREUASRUWDQJ-UHFFFAOYSA-L.
The Canonical SMILES of Acid Blue 140 is CCCC1=C(C(=C(C(=C1)C)NC2=C3C(=C(C=C2)NC4=C(C(=C(C=C4C)CCCC)S(=O)(=O)[O-])Br)C(=O)C5=CC=CC=C5C3=O)Br)S(=O)(=O)[O-].[Na+].[Na+].
The CAS number of Acid Blue 140 is 73398-29-5.
There are 2 hydrogen bond donor counts in Acid Blue 140.
There are 10 hydrogen bond acceptor counts in Acid Blue 140.
The topological polar surface area of Acid Blue 140 is 189Ų.
Yes, Acid Blue 140 has a covalently-bonded unit count of 3.