GRADE & PURITY Reagent Grade

Synonyms

Sodium (E)-5-((3-carboxylato-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2,6-dichlorophenyl)methyl)-2-hydroxy-3-methylbenzoate | sodium (E)-5-((3-carboxylato-5-methyl-4-oxocyclohexa-2,5-dienylidene)(2,6-dichlorophenyl)methyl)-2-hydroxy-3-methylbenzoate |

Storage

Room temperature

Shipped In

Normal

Overview

Chrome Pure Blue BX (Sunchromine Pure Blue BX) is a multifunctional dye. Dyes are important tools in biological experiments. They can help researchers observe and analyze cell structures, track biomolecules, evaluate cell functions, distinguish cell types, detect biomolecules, study tissue pathology and monitor microorganisms. Their applications range from basic scientific research to clinical A wide range of diagnostics. Dyes are also widely used in traditional fields such as textile dyeing, as well as in emerging fields such as functional textile processing, food pigments and dye-sensitized solar cells.

Specifications

Synonyms

Sodium (E)-5-((3-carboxylato-5-methyl-4-oxocyclohexa-2, 5-dien-1-ylidene)(2, 6-dichlorophenyl)methyl)-2-hydroxy-3-methylbenzoate | sodium (E)-5-((3-carboxylato-5-methyl-4-oxocyclohexa-2, 5-dienylidene)(2, 6-dichlorophenyl)methyl)-2-hydroxy-3-methylbenzoate |

Specifications & Purity

Reagent Grade

Storage

Room temperature

Shipped In

Normal

Grade

Reagent Grade

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1[O-])C(=O)[O-])C(=C2C=C(C(=O)C(=C2)C(=O)O)C)C3=C(C=CC=C3Cl)Cl.[Na+].[Na+]
• IUPAC Name: disodium;5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,6-dichlorophenyl)methyl]-3-methyl-2-oxidobenzoate
• InChIKey: JROAZQFKSSYEBL-UHFFFAOYSA-L
• INCHI: 1S/C23H16Cl2O6.2Na/c1-10-6-12(8-14(20(10)26)22(28)29)18(19-16(24)4-3-5-17(19)25)13-7-11(2)21(27)15(9-13)23(30)31;;/h3-9,26H,1-2H3,(H,28,29)(H,30,31);;/q;2*+1/p-2
• Isomeric SMILES: CC1=CC(=CC(=C1[O-])C(=O)[O-])C(=C2C=C(C(=O)C(=C2)C(=O)O)C)C3=C(C=CC=C3Cl)Cl.[Na+].[Na+]
• PubChem CID: 54726806
• Molecular Weight: 503.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Aromatic monoterpenoids Monocyclic monoterpenoids Benzoic acids P-quinomethanes Benzoyl derivatives Dichlorobenzenes Toluenes Phenoxides Aryl chlorides Vinylogous acids Carboxylic acid salts Carboxylic acids Organic metal halides Monocarboxylic acids and derivatives Hydrocarbon derivatives Organochlorides Organic oxides Organic sodium salts Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Aromatic monoterpenoid - Monoterpenoid - Monocyclic monoterpenoid - Benzoic acid or derivatives - Benzoic acid - P-quinomethane - Quinomethane - Benzoyl - 1,3-dichlorobenzene - Toluene - Phenoxide - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Vinylogous acid - Carboxylic acid salt - Cyclic ketone - Ketone - Organic metal halide - Carboxylic acid - Carboxylic acid derivative - Organic alkali metal salt - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Organic salt - Carbonyl group - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organochloride - Organohalogen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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: 503.200 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 501.996 Da
• Monoisotopic Mass: 501.996 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 858.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 3

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