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The Vat Green 3, with CAS registry number 3271-76-9, has the systematic name of anthra[2,1,9-mna]naphtho[2,3-h]acridine-5,10,15(16H)-trione. The main use of this chemical is for the dyeing and printing of cotton fabric and the dyeing of dimension/cotton blended fabric. And this chemical can be prepared by Benzanthrone and 1-Amino anthraquinone. What's more, its EINECS is 221-897-7.
Physical properties of Vat Green 3: (1)ACD/LogP: 6.92; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 4; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 54.45 Å2; (7)Index of Refraction: 1.806; (8)Molar Refractivity: 130.46 cm3; (9)Molar Volume: 303.5 cm3; (10)Polarizability: 51.71×10-24cm3; (11)Surface Tension: 74.3 dyne/cm; (12)Enthalpy of Vaporization: 112.38 kJ/mol; (13)Vapour Pressure: 9.27E-24 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C7c6ccc5c3ccc2C(=O)c1ccccc1c4c2c3c(cc4)Nc5c6C(=O)c8ccccc78
(2)InChI: InChI=1/C31H15NO3/c33-29-19-6-2-1-5-15(19)16-13-14-24-26-17(9-11-22(29)25(16)26)18-10-12-23-27(28(18)32-24)31(35)21-8-4-3-7-20(21)30(23)34/h1-14,32H
(3)InChIKey: HHKPGQSPFVLKMV-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C31H15NO3/c33-29-19-6-2-1-5-15(19)16-13-14-24-26-17(9-11-22(29)25(16)26)18-10-12-23-27(28(18)32-24)31(35)21-8-4-3-7-20(21)30(23)34/h1-14,32H
(5)Std. InChIKey: HHKPGQSPFVLKMV-UHFFFAOYSA-N