Chrysophenine , CAS No.2870-32-8

CAS: 2870-32-8 Cat. No.: C330862 Summenformel: C₃₀H₂₆N₄Na₂O₈S₂ Molekulargewicht: 680.66 EG-Nummer: 220-698-2

Synonyms

Chrysophenine Y | Cotton Yellow CH | Pontamine Yellow CH | Chrysophenine ESP | Q4501376 | Triethylester kyseliny orthomravenci | Calcomine Brilliant Yellow | 3-Phenyloxy-1,2-epoxypropane | C.I. 24895 | Chrysophenin | Benzenesulfonic acid, 2,2'-(1,2-ethene

Storage

Room temperature

Shipped In

Normal

Übersicht

Chrysophenine is a diazo stilbene dye. Color index number: 24895

λmax：389 nm；
ε (extinction coefficient)：≥29000 at 389-401 nm in water at 0.02 g/L

Application：

Chrysophenine is an an organic azo dye (a direct dye) used in the textile and cosmetic industries. Chrysophenine is a water pollutant, removed from the environment by membrane filtration. Dyes and metabolites

Specifications

Synonyme

Chrysophenine Y | Cotton Yellow CH | Pontamine Yellow CH | Chrysophenine ESP | Q4501376 | Triethylester kyseliny orthomravenci | Calcomine Brilliant Yellow | 3-Phenyloxy-1,2-epoxypropane | C.I. 24895 | Chrysophenin | Benzenesulfonic acid, 2,2'-(1,2-ethene

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

Pubchem Sid

528773955

Kanonisches Lächeln

CCOC1=CC=C(C=C1)N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)OCC)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

IUPAC Name

disodium;5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate

InChIKey

YQMJDPHTMKUEHG-ZNBXPSQRSA-L

INCHI

1S/C30H28N4O8S2.2Na/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2;;/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2/b6-5+,33-31?,34-32?;;

Isomere SMILES

CCOC1=CC=C(C=C1)N=NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)N=NC4=CC=C(C=C4)OCC)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

WGK Deutschland

3

Molekulargewicht

680.66

Reaxy-Rn

4122540

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4122540&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Stilbenes
      • Subclass Sulfonated stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Stilbenes
• Subclass: Sulfonated stilbenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfonated stilbenes
• Alternative Parents: Azobenzenes Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Styrenes Phenoxy compounds Phenol ethers Alkyl aryl ethers Sulfonyls Organosulfonic acids Azo compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives Organic sodium salts Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfonated stilbene - Azobenzene - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Phenoxy compound - Phenol ether - Styrene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid - Organosulfonic acid or derivatives - Azo compound - Ether - Organic alkali metal salt - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic sodium salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic salt - Organic oxygen compound - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings.
• 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in water, and distilled H2O (1%).
• Brechungsindex: n20D~1.63
• Schmelzpunkt (°C): 174° C
• Molekulargewicht: 680.700 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 10
• Exact Mass: 680.099 Da
• Monoisotopic Mass: 680.099 Da
• Topological Polar Surface Area: 199.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 1070.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 3

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