Molecular Structure of Disperse Blue 291G (CAS No.51868-46-3):

Molecular Formula: C₂₁H₂₁BrN₆O₆
Molecular Weight: 533.33
CAS No: 51868-46-3
H bond acceptors: 12
H bond donors: 1
Freely Rotating Bonds: 11
Polar Surface Area: 149.14 Å²
Index of Refraction: 1.624
Molar Refractivity: 127.72 cm³
Molar Volume: 361.7 cm³
Surface Tension: 53.4 dyne/cm
Density: 1.47 g/cm³
Flash Point: 387 °C
Enthalpy of Vaporization: 104.68 kJ/mol
Boiling Point: 716.2 °C at 760 mmHg
Vapour Pressure: 2.31E-20 mmHg at 25°C
InChI: InChI=1/C₂₁H₂₁BrN₆O₆/c1-5-7-26(8-6-2)18-11-16(23-13(3)29)17(12-20(18)34-4)24-25-21-15(22)9-14(27(30)31)10-19(21)28(32)33/h5-6,9-12H,1-2,7-8H2,3-4H3,(H,23,29)/b25-24+
InChIKey: WXDXQSMFRITTEJ-OCOZRVBEBI
Std. InChI: InChI=1S/C₂₁H₂₁BrN₆O₆/c1-5-7-26(8-6-2)18-11-16(23-13(3)29)17(12-20(18)34-4)24-25-21-15(22)9-14(27(30)31)10-19(21)28(32)33/h5-6,9-12H,1-2,7-8H2,3-4H3,(H,23,29)/b25-24+
Std. InChIKey: WXDXQSMFRITTEJ-OCOZRVBESA-N
Classification Code: TSCA Flag P [A commenced PMN (Premanufacture Notice) substance];TSCA Flag S [Substance is identified in a proposed or final SNUR (Significant New Use Rule) under TSCA]
IUPAC Name: N-[5-[Bis(prop-2-enyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide 
Product Categories: Organics

  Disperse Blue 291G (CAS No.51868-46-3), its synonym is N-[2-[(2-Bromo-4,6-dinitrophenyl)azo]-5-(diallylamino)-4-methoxyphenyl]acetamide .