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Basic Information
CAS No.: 56548-64-2
Name: Disperse Blue 291
Molecular Structure:
Molecular Structure of 56548-64-2 (Disperse Blue 291)
Formula: C19H21BrN6O6
Molecular Weight: 509.316
Synonyms: Acetamide,N-[2-[(2-bromo-4,6-dinitrophenyl)azo]-5-(diethylamino)-4-methoxyphenyl]- (9CI);C.I. 113395;C.I. Disperse Blue 291;Disperse Blue 291;Disperse Blue 5G;Intrasil Blue MGS;N-[2-[(2-Bromo-4,6-dinitrophenyl)azo]-5-(diethylamino)-4-methoxyphenyl]-acetamide;
EINECS: 260-255-0
Density: 1.54 g/cm3
Boiling Point: 700.4 °C at 760 mmHg
Flash Point: 377.4 °C
PSA: 157.93000
LogP: 6.61350
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Specification

The CAS register number of Disperse Blue 291 is 56548-64-2. It also can be called as Acetamide,N-[2-[2-(2-bromo-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)-4-methoxyphenyl]- and the IUPAC name about this chemical is N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)-4-methoxyphenyl]acetamide. The molecular formula about this chemical is C19H21BrN6O6 and the molecular weight is 509.310640 g/mol. It belongs to the Organics.

Physical properties about Disperse Blue 291 are: (1)ACD/LogP: 5.67; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 5.67; (4)ACD/LogD (pH 7.4): 5.67; (5)ACD/BCF (pH 5.5): 11961.3; (6)ACD/BCF (pH 7.4): 12012.64; (7)ACD/KOC (pH 5.5): 28835.44; (8)ACD/KOC (pH 7.4): 28959.21; (9)#H bond acceptors: 12; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 149.14Å2; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 118.5 cm3; (15)Molar Volume: 329.6 cm3; (16)Polarizability: 46.98x10-24cm3; (17)Surface Tension: 55.8 dyne/cm; (18)Flash Point: 377.4 °C; (19)Enthalpy of Vaporization: 102.53 kJ/mol; (20)Boiling Point: 700.4 °C at 760 mmHg; (21)Vapour Pressure: 1.82E-19 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc2cc(cc(c2/N=N/c1cc(OC)c(N(CC)CC)cc1NC(=O)C)[N+]([O-])=O)[N+]([O-])=O
(2)InChI: InChI=1/C19H21BrN6O6/c1-5-24(6-2)16-9-14(21-11(3)27)15(10-18(16)32-4)22-23-19-13(20)7-12(25(28)29)8-17(19)26(30)31/h7-10H,5-6H2,1-4H3,(H,21,27)/b23-22+
(3)InChIKey: QRKGKRSGMAWUMO-GHVJWSGMBR
(4)Std. InChI: InChI=1S/C19H21BrN6O6/c1-5-24(6-2)16-9-14(21-11(3)27)15(10-18(16)32-4)22-23-19-13(20)7-12(25(28)29)8-17(19)26(30)31/h7-10H,5-6H2,1-4H3,(H,21,27)/b23-22+
(5)Std. InChIKey: QRKGKRSGMAWUMO-GHVJWSGMSA-N