Metanil yellow - analytical standard, ≥98%(HPLC) , CAS No.587-98-4

CAS: 587-98-4 Cat. No.: M112778 Formula: C₁₈H₁₄N₃NaO₃S Molecular Weight: 375.38 Beilstein Registry Number: 3831568 EC Number: 209-608-2

GRADE & PURITY Analytical standard, ≥98%(HPLC)

Synonyms

METANIL YELLOW [MI] | Metanil Yellow F | Metanil Yellow KRSU | Basacid Yellow 232 | Benzenesulfonic acid, m-((p-anilinophenyl)azo)-, sodium salt | Calcocid Yellow MXXX | NSC-9292 | Sodium 3-(p-anilinophenylazo)benzenesulphonate | Sodium 4'-anilinoazobenze

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

METANIL YELLOW [MI] | Metanil Yellow F | Metanil Yellow KRSU | Basacid Yellow 232 | Benzenesulfonic acid, m-((p-anilinophenyl)azo)-, sodium salt | Calcocid Yellow MXXX | NSC-9292 | Sodium 3-(p-anilinophenylazo)benzenesulphonate | Sodium 4'-anilinoazobenze

Specifications & Purity

analytical standard, ≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Purity

≥98%(HPLC)

Names and Identifiers

Pubchem Sid

528773714

Canonical Smiles

C1=CC=C(C=C1)NC2=CC=C(C=C2)N=NC3=CC(=CC=C3)S(=O)(=O)[O-].[Na+]

IUPAC Name

sodium;3-[(4-anilinophenyl)diazenyl]benzenesulfonate

InChIKey

NYGZLYXAPMMJTE-UHFFFAOYSA-M

INCHI

1S/C18H15N3O3S.Na/c22-25(23,24)18-8-4-7-17(13-18)21-20-16-11-9-15(10-12-16)19-14-5-2-1-3-6-14;/h1-13,19H,(H,22,23,24);/q;+1/p-1

Isomeric SMILES

C1=CC=C(C=C1)NC2=CC=C(C=C2)N=NC3=CC(=CC=C3)S(=O)(=O)[O-].[Na+]

WGK Germany

1

RTECS

DB7329500

Molecular Weight

375.38

Beilstein

3831568

Reaxy-Rn

3831568

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3831568&ln=

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: Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Aniline and substituted anilines Sulfonyls Organosulfonic acids Azo compounds Secondary amines Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Azobenzene - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Azo compound - Secondary amine - Organic alkali metal salt - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic oxide - Amine - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Organic sodium salt - Organic salt - Organic nitrogen compound - Organic oxygen compound - 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: organic sodium salt

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: 375.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 375.065 Da
• Monoisotopic Mass: 375.065 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 538.000
• 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: 2

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