Rhodamine B - >98.0%(T) , CAS No.81-88-9

CAS: 81-88-9 Cat. No.: R492659 Summenformel: C₂₈H₃₁ClN₂O₃ Molekulargewicht: 479.01 Beilstein Registry Number: 4119648 EG-Nummer: 201-383-9 PubChem CID: 6694

Synonyms

AKA213 | Basonyl Red 545FL | Rhodamine B Extra M 310 | Rhodamine S [Russian] | Cerise Toner X 1127 | Edicol Supra Rose B | MFCD00011931 | Rhodamine, Blue shade | Rhodamine BXP | Rhodamine, tetraethyl- | FD&C RED NO. 19 (DELISTED) [II] | K7G5SCF8IL | Ethan

Shipped In

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Specifications

Synonyme

AKA213 | Basonyl Red 545FL | Rhodamine B Extra M 310 | Rhodamine S [Russian] | Cerise Toner X 1127 | Edicol Supra Rose B | MFCD00011931 | Rhodamine, Blue shade | Rhodamine BXP | Rhodamine, tetraethyl- | FD&C RED NO. 19 (DELISTED) [II] | K7G5SCF8IL | Ethan

Spezifikationen & Reinheit

>98.0%(T)

Verschickt in

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Namen und Kennungen

• Kanonisches Lächeln: CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.[Cl-]
• IUPAC Name: [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;chloride
• InChIKey: PYWVYCXTNDRMGF-UHFFFAOYSA-N
• INCHI: 1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H
• Isomere SMILES: CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.[Cl-]
• WGK Deutschland: 3
• PubChem CID: 6694
• Molekulargewicht: 479.01
• Beilstein: 4119648

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzopyrans
      • Subclass 1-benzopyrans
        • Ebene5 Dibenzopyrans
          • Ebene6 Xanthenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans
• Direct Parent: Xanthenes
• Alternative Parents: Benzoic acids Dialkylarylamines Benzoyl derivatives Secondary ketimines Heteroaromatic compounds Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organic oxides Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Secondary ketimine - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Tertiary amine - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic chloride salt - Organic salt - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
• External Descriptors: organic chloride salt - xanthene dye

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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in water (12 mg/ml), ethanol (70 mg/ml), acetone (slightly ), methyl cellosolve, and alcohol.
• Empfindlichkeit: Sensitive to humidity
• Schmelzpunkt (°C): 210-211°C
• Molekulargewicht: 479.000 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 478.202 Da
• Monoisotopic Mass: 478.202 Da
• Topological Polar Surface Area: 52.800 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 811.000
• 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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