The Pigment Red 9, with CAS registry number of 6410-38-4, has the systematic name of 4-(2,5-dichlorophenyl)azo-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide. The molecular formula is C24H17Cl2N3O3, and its product belongs to the category of Organics.
The characteristics of this chemical are as followings: (1)ACD/LogP: 7.17; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.17; (4)ACD/LogD (pH 7.4): 7.17; (5)#H bond acceptors: 6; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 6; (8)Polar Surface Area: 83.28Å2; (9)Index of Refraction: 1.657; (10)Molar Refractivity: 124.23 cm3; (11)Molar Volume: 337.4 cm3; (12)Polarizability: 49.24×10-24cm3; (13)Surface Tension: 50.9 dyne/cm; (14)Density: 1.38 g/cm3; (15)Flash Point: 328.5 °C; (16)Enthalpy of Vaporization: 95.19 kJ/mol; (17)Boiling Point: 619.5 °C at 760 mmHg; (18)Vapour Pressure: 6.1E-16 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc4ccc(Cl)cc4N=Nc2c3ccccc3cc(C(=O)Nc1ccccc1OC)c2O
(2)InChI: InChI=1/C24H17Cl2N3O3/c1-32-21-9-5-4-8-19(21)27-24(31)17-12-14-6-2-3-7-16(14)22(23(17)30)29-28-20-13-15(25)10-11-18(20)26/h2-13,30H,1H3,(H,27,31)
(3)InChIKey: IBVDQFFVBKPVPB-UHFFFAOYAC
|