Solvent Blue 97 - Strength 99% , CAS No.32724-62-2

CAS: 32724-62-2 Cat. No.: S335519 Molecular Weight: 530.71 EC Number: 251-178-3 PubChem CID: 122937

GRADE & PURITY Strength 99%

Synonyms

1,4-bis[(2,6-diethyl-4-methylphenyl)amino]anthraquinone | UNII-473B173459 | Solvent Blue 97, Technical grade | 1,4-Bis((2,6-diethyl-4-methylphenyl)amino)-9,10-anthracenedione | 1,4-Bis((2,6-diethyl-4-methylphenyl)amino)anthraquinone | DTXSID5067710 | 1,4-

Storage

Room temperature

Shipped In

Normal

Overview

Solvent Blue 97 is an anthraquinone blue chromogenic dye. It is a solvent soluble dye for plastics with high heat stability, good lightfastness and weather resistance, high color strength and outstanding brilliance.

Specifications

Synonyms

1, 4-bis[(2, 6-diethyl-4-methylphenyl)amino]anthraquinone | UNII-473B173459 | Solvent Blue 97, Technical grade | 1, 4-Bis((2, 6-diethyl-4-methylphenyl)amino)-9, 10-anthracenedione | 1, 4-Bis((2, 6-diethyl-4-methylphenyl)amino)anthraquinone | DTXSID5067710 | 1, 4-

Specifications & Purity

Strength 99%

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Pubchem Sid: 504756887
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756887
• Canonical Smiles: CCC1=CC(=CC(=C1NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4CC)C)CC)C(=O)C5=CC=CC=C5C3=O)CC)C
• IUPAC Name: 1,4-bis(2,6-diethyl-4-methylanilino)anthracene-9,10-dione
• InChIKey: IBABXJRXGSAJLQ-UHFFFAOYSA-N
• INCHI: 1S/C36H38N2O2/c1-7-23-17-21(5)18-24(8-2)33(23)37-29-15-16-30(38-34-25(9-3)19-22(6)20-26(34)10-4)32-31(29)35(39)27-13-11-12-14-28(27)36(32)40/h11-20,37-38H,7-10H2,1-6H3
• Isomeric SMILES: CCC1=CC(=CC(=C1NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4CC)C)CC)C(=O)C5=CC=CC=C5C3=O)CC)C
• Alternate CAS: 61969-44-6
• PubChem CID: 122937
• Molecular Weight: 530.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthraquinones
• Alternative Parents: Aryl ketones Aniline and substituted anilines Aminotoluenes Vinylogous amides Secondary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 9,10-anthraquinone - Anthraquinone - Aryl ketone - Aniline or substituted anilines - Aminotoluene - Toluene - Monocyclic benzene moiety - Vinylogous amide - Ketone - Secondary amine - Organic oxide - Organopnictogen compound - Amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
• 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

• Solubility: Soluble in water (Partly miscible).
• Molecular Weight: 530.700 g/mol
• XLogP3: 11.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 530.293 Da
• Monoisotopic Mass: 530.293 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 775.000
• 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