Specification: |
The Pigment Red 17, with CAS registry number 6655-84-1, belongs to the following product categorie: Organics. It has the systematic name of 3-hydroxy-4-(2-methyl-5-nitro-phenyl)azo-N-(o-tolyl)naphthalene-2-carboxamide. Besides this, it is also called 2-naphthalenecarboxamide, 3-hydroxy-4-[2-(2-methyl-5-nitrophenyl)diazenyl]-N-(2-methylphenyl)-.
Physical properties about this chemical are: (1)ACD/LogP: 6.92; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.91; (4)ACD/LogD (pH 7.4): 6.91; (5)#H bond acceptors: 8; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 6; (8)Polar Surface Area: 119.87 Å2; (9)Index of Refraction: 1.665; (10)Molar Refractivity: 123.72 cm3; (11)Molar Volume: 332.9 cm3; (12)Polarizability: 49.04×10-24cm3; (13)Surface Tension: 53.7 dyne/cm; (14)Enthalpy of Vaporization: 96 kJ/mol; (15)Vapour Pressure: 3.05E-16 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cc4ccccc4NC(=O)c3cc1ccccc1c(N=Nc2cc(ccc2C)[N+]([O-])=O)c3O
(2)InChI: InChI=1/C25H20N4O4/c1-15-7-3-6-10-21(15)26-25(31)20-13-17-8-4-5-9-19(17)23(24(20)30)28-27-22-14-18(29(32)33)12-11-16(22)2/h3-14,30H,1-2H3,(H,26,31)
(3)InChIKey: NWDMDFAMCIHORB-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C25H20N4O4/c1-15-7-3-6-10-21(15)26-25(31)20-13-17-8-4-5-9-19(17)23(24(20)30)28-27-22-14-18(29(32)33)12-11-16(22)2/h3-14,30H,1-2H3,(H,26,31)
(5)Std. InChIKey: NWDMDFAMCIHORB-UHFFFAOYSA-N
|