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Molecule

Disperse Blue 79

CAS: 12239-34-8 · C24H27BrN6O10

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number
12239-34-8
Molecular Formula
C24H27BrN6O10
Molecular Mass
639.42 g/mol

Identifiers

CAS Registry Number

12239-34-8

SMILES

CCOc1cc(N=Nc2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(N=C(C)O)cc1N(CCOC(C)=O)CCOC(C)=O

InChI Key

VQIRFOAILLIZOY-UHFFFAOYSA-N

InChI

InChI=1S/C24H27BrN6O10/c1-5-39-23-13-20(27-28-24-18(25)10-17(30(35)36)11-22(24)31(37)38)19(26-14(2)32)12-21(23)29(6-8-40-15(3)33)7-9-41-16(4)34/h10-13H,5-9H2,1-4H3,(H,26,32)

Names and Synonyms

  • Disperse Blue 79 Synonym
  • Acetamide, N-[5-[bis[2-(acetyloxy)ethyl]amino]-2-[2-(2-bromo-4,6-dinitrophenyl)diazenyl]-4-ethoxyphenyl]- Synonym
  • C.I. Disperse Blue 79 Synonym
  • Acetamide, N-[5-[bis[2-(acetyloxy)ethyl]amino]-2-[(2-bromo-4,6-dinitrophenyl)azo]-4-ethoxyphenyl]- Synonym
  • p-Acetophenetidide, 5′-[bis(2-hydroxyethyl)amino]-2′-[(2-bromo-4,6-dinitrophenyl)azo]-, diacetate Synonym
  • N-[5-[Bis[2-(acetyloxy)ethyl]amino]-2-[2-(2-bromo-4,6-dinitrophenyl)diazenyl]-4-ethoxyphenyl]acetamide Synonym
  • Samaron Navy Blue G Synonym
  • Foron Navy 2GL Synonym
  • Foron Navy S 2GL Synonym
  • Foron Navy Blue S 2GL Synonym
  • Disperse Blue 79 Synonym
  • Eastman Polyester Navy Blue 2R-LSW Synonym
  • Ostacet Navy Blue S-G Synonym
  • Navy Blue 2GL Synonym
  • Disperse Navy Blue 2GL Synonym
  • Disperse Blue 2GL Synonym
  • 2-Bromo-4,6-dinitrophenylazo-2-acetamido-4-di-(2-acetoxyethyl)amino-5-ethoxybenzene Synonym
  • 2′-Acetylamino-4′-[bis(acetoxyethyl)amino]-6-bromo-2,4-dinitro-5′-ethoxyazobenzene Synonym
  • 2-Acetamido-4-[N,N-bis(β-acetoxyethyl)amino]-5-ethoxy-2′-bromo-4′,6′-dinitroazobenzene Synonym
  • Tulasteron Fast Navy Blue 2G-D Synonym
  • Samaron Marine Blue G Synonym
  • Terasil Navy GRL Synonym
  • Foron Navy S 2GLI Synonym
  • Serilene Navy Blue 2GN-LS Synonym
  • C.I. 11345 Synonym
  • Miketon Polyester Navy Blue GLSF Synonym
  • Tulasteron Navy Blue 2GDN Synonym
  • Disperse Blue HGL Synonym
  • Dianix Navy S 2G Synonym
  • Disperse Dark Blue HGL Synonym
  • Disperse Deep Blue H-GL Synonym
  • Lonsperse Dark Blue HGL Synonym
  • Disperse Navy Blue HGL Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 639.42 g/mol CAS Common Chemistry
639.4160000000002 g/mol RDKit
639.416 g/mol RDKit
Canonical SMILES O=C(OCCN(C1=CC(NC(=O)C)=C(N=NC2=C(Br)C=C(C=C2N(=O)=O)N(=O)=O)C=C1OCC)CCOC(=O)C)C CAS Common Chemistry
InChI InChI=1S/C24H27BrN6O10/c1-5-39-23-13-20(27-28-24-18(25)10-17(30(35)36)11-22(24)31(37)38)19(26-14(2)32)12-21(23)29(6-8-40-15(3)33)7-9-41-16(4)34/h10-13H,5-9H2,1-4H3,(H,26,32) CAS Common Chemistry
InChI Key InChIKey=VQIRFOAILLIZOY-UHFFFAOYSA-N CAS Common Chemistry
Melting Point 157 °C CAS Common Chemistry
Name Disperse Blue 79 CAS Common Chemistry
Heavy Atom Count 41 RDKit
Hydrogen Bond Acceptors 13 RDKit
Hydrogen Bond Donors 1 RDKit
Rotatable Bonds 14 RDKit
Aromatic Ring Count 2 RDKit
Topological Polar Surface Area 208.66 Ų RDKit
198.75 Ų chempirical lib
LogP 5.620100000000006 RDKit
5.6201 RDKit
Molar Refractivity 150.1145999999998 cm³/mol RDKit
Ring Count 2 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.375 RDKit
0.38 chempirical lib
Exact Mass 638.097203164 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 639.42 g/mol. Edit any field — others recompute live.

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