Eriochrome Red B - dye content 85% , CAS No.3618-63-1

CAS: 3618-63-1 Cat. No.: E100510 Molecular Weight: 446.41 EC Number: 222-811-0

GRADE & PURITY dye content 85%

Synonyms

3618-63-1|C.I. Mordant Red 7|Chrome Fast Red B|ERIOCHROMEREDB|Chrome Red|Acid Chrome Red|Airedale Red BC|Diacromo Red B|Diacromo Red MB|Fenakrom Red B|Azochromol Red G|Durochrome Red B|C.I. 18760|Chrome Red B|Chrome Red MB|Diamond Red ECB|Chrome Bordeaux

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3618-63-1 | C.I. Mordant Red 7 | Chrome Fast Red B | ERIOCHROMEREDB | Chrome Red | Acid Chrome Red | Airedale Red BC | Diacromo Red B | Diacromo Red MB | Fenakrom Red B | Azochromol Red G | Durochrome Red B | C.I. 18760 | Chrome Red B | Chrome Red MB | Diamond Red ECB | Chrome Bordeaux

Specifications & Purity

dye content 85%

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Pubchem Sid: 504773417
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773417
• Canonical Smiles: CC1=NN(C(=O)C1N=NC2=C(C=C(C3=CC=CC=C32)S(=O)(=O)[O-])O)C4=CC=CC=C4.[Na+]
• IUPAC Name: sodium;3-hydroxy-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalene-1-sulfonate
• InChIKey: FPSFKBGHBCHTOE-UHFFFAOYSA-M
• INCHI: 1S/C20H16N4O5S.Na/c1-12-18(20(26)24(23-12)13-7-3-2-4-8-13)21-22-19-15-10-6-5-9-14(15)17(11-16(19)25)30(27,28)29;/h2-11,18,25H,1H3,(H,27,28,29);/q;+1/p-1
• Isomeric SMILES: CC1=NN(C(=O)C1N=NC2=C(C=C(C3=CC=CC=C32)S(=O)(=O)[O-])O)C4=CC=CC=C4.[Na+]
• Molecular Weight: 446.41
• Reaxy-Rn: 18889944
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18889944&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives
        • Level5 Naphthalene sulfonates
          • Level6 1-naphthalene sulfonates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Naphthalene sulfonates
• Direct Parent: 1-naphthalene sulfonates
• Alternative Parents: 1-naphthalene sulfonic acids and derivatives Alpha amino acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Phenoxides Pyrazolones Sulfonyls Organosulfonic acids Azo compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-naphthalene sulfonate - 1-naphthalene sulfonic acid or derivatives - Alpha-amino acid or derivatives - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Phenoxide - Monocyclic benzene moiety - Pyrazolinone - Pyrazoline - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Azo compound - Carboxylic acid derivative - Azacycle - Organic alkali metal salt - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic sodium salt - Organic oxide - Organic salt - Hydrocarbon derivative - Carbonyl group - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused 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: 446.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 446.066 Da
• Monoisotopic Mass: 446.066 Da
• Topological Polar Surface Area: 143.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 824.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Na Liu, Yanbin Yun, Liming Hu, Linting Xin, Mengxia Han, Panyue Zhang.  (2021)  Study on Start-Up Membraneless Anaerobic Baffled Reactor Coupled with Microbial Fuel Cell for Dye Wastewater Treatment.  ACS Omega,      [PMID:34549148] [10.1021/acsomega.1c03560]