Ponceau 3R - ≥80% , CAS No.3564-09-8

CAS: 3564-09-8 Cat. No.: P332372 Formule: C₁₉H₁₆N₂Na₂O₇S₂ Poids moléculaire: 494.45 Numéro CE: 222-638-0 PubChem CID: 19095

QUALITÉ & PURETÉ ≥80%

Synonyms

FD & C red no. 1 | AKA502 | FD and C Red No. 1 | Cerven kumidinova | FD&C RED NO. 1 (DELISTED) | PONCEAU3R | 3-Hydroxy-4-((2,4,5-trimethylphenyl)azo)-2,7-naphthalenedisulphonic acid, disodium salt | Disodium 3-hydroxy-4-((2,4,5-trimethylphenyl)azo)-2,7-na

Storage

Room temperature

Shipped In

Normal

Vue d’ensemble

Ponceau 3R is a specific azo dyes for analytical purposes.

Spécifications

Synonymes

FD & C red no. 1 | AKA502 | FD and C Red No. 1 | Cerven kumidinova | FD&C RED NO. 1 (DELISTED) | PONCEAU3R | 3-Hydroxy-4-((2,4,5-trimethylphenyl)azo)-2,7-naphthalenedisulphonic acid, disodium salt | Disodium 3-hydroxy-4-((2,4,5-trimethylphenyl)azo)-2,7-na

Spécifications et pureté

≥80%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥80%

Noms et identifiants

Pubchem Sid

504752925

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752925

Sourires canoniques

CC1=CC(=C(C=C1C)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+]

IUPAC Name

disodium;3-hydroxy-4-[(2,4,5-trimethylphenyl)diazenyl]naphthalene-2,7-disulfonate

InChIKey

SWPPXVFKWWEYSV-UHFFFAOYSA-L

INCHI

1S/C19H18N2O7S2.2Na/c1-10-6-12(3)16(7-11(10)2)20-21-18-15-5-4-14(29(23,24)25)8-13(15)9-17(19(18)22)30(26,27)28;;/h4-9,22H,1-3H3,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2

Isomères SMILES

CC1=CC(=C(C=C1C)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+]

PubChem CID

19095

Poids moléculaire

494.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives
        • Level5 Naphthalene sulfonates
          • Level6 2-naphthalene sulfonates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Naphthalene sulfonates
• Direct Parent: 2-naphthalene sulfonates
• Alternative Parents: 2-naphthalene sulfonic acids and derivatives Naphthols and derivatives 1-sulfo,2-unsubstituted aromatic compounds Phenols Benzene and substituted derivatives Sulfonyls Organosulfonic acids Azo compounds Propargyl-type 1,3-dipolar organic compounds Organooxygen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalene sulfonate - 2-naphthalene sulfonic acid or derivatives - 2-naphthol - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Phenol - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Azo compound - Organic alkali metal salt - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organic sodium salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-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

Propriétés chimiques et physiques

• Poids moléculaire: 494.500 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 494.019 Da
• Monoisotopic Mass: 494.019 Da
• Topological Polar Surface Area: 176.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 822.000
• 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: 3

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