Disperse Blue 79 , CAS No.12239-34-8

CAS: 12239-34-8 Cat. No.: D770929 EC Number: 235-475-5 PubChem CID: 2825062

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=C(C(=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC(=O)C)N(CCOC(=O)C)CCOC(=O)C
• IUPAC Name: 2-[5-acetamido-N-(2-acetyloxyethyl)-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-ethoxyanilino]ethyl acetate
• InChIKey: VQIRFOAILLIZOY-UHFFFAOYSA-N
• 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)
• Isomeric SMILES: CCOC1=C(C=C(C(=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC(=O)C)N(CCOC(=O)C)CCOC(=O)C
• Alternate CAS: 73299-48-6,12239-34-8,3956-55-6
• PubChem CID: 2825062
• MeSH Entry Terms: disperse blue 79

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azobenzenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azobenzenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azobenzenes
• Alternative Parents: Acetanilides Aminophenyl ethers N-acetylarylamines Nitrobenzenes Phenoxy compounds Aniline and substituted anilines Dialkylarylamines Nitroaromatic compounds Alkyl aryl ethers Bromobenzenes Aryl bromides Dicarboxylic acids and derivatives Acetamides Secondary carboxylic acid amides Carboxylic acid esters Azo compounds Amino acids and derivatives Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Carbonyl compounds Organic zwitterions Organobromides Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Azobenzene - Acetanilide - Nitrobenzene - Anilide - N-acetylarylamine - Aminophenyl ether - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - N-arylamide - Phenol ether - Phenoxy compound - Nitroaromatic compound - Bromobenzene - Alkyl aryl ether - Halobenzene - Aryl halide - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Aryl bromide - Benzenoid - Acetamide - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Azo compound - Organic nitro compound - Carboxamide group - C-nitro compound - Carboxylic acid ester - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Ether - Carboxylic acid derivative - Organic zwitterion - Organic nitrogen compound - Organohalogen compound - Carbonyl group - Organobromide - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 639.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 14
• Exact Mass: 638.097 Da
• Monoisotopic Mass: 638.097 Da
• Topological Polar Surface Area: 211.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 940.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1