Barium Diphenylamine-4-sulfonate - CP , CAS No.6211-24-1

CAS: 6211-24-1 Cat. No.: B109067 Peso molecular: 633.88 Beilstein Registry Number: 3795146 Número EC: 228-278-0

GRADE & PURITY CP

Synonyms

4-anilinobenzenesulfonate;barium(2+) | NSC 63350 | N-PHENYLSUFANILIC ACID BARIUM SALT [MI] | 3-Piperidinecarboxylic acid, 1-methyl-, ethyl ester | Benzenesulfonic acid,(phenylamino)-, barium salt (2:1) | FT-0696534 | D89735 | Benzenesulfonic acid, 4-(phen

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

4-anilinobenzenesulfonate;barium(2+) | NSC 63350 | N-PHENYLSUFANILIC ACID BARIUM SALT [MI] | 3-Piperidinecarboxylic acid, 1-methyl-, ethyl ester | Benzenesulfonic acid, (phenylamino)-, barium salt (2:1) | FT-0696534 | D89735 | Benzenesulfonic acid, 4-(phen

Especificaciones y pureza

CP

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

CP

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)NC2=CC=C(C=C2)S(=O)(=O)[O-].C1=CC=C(C=C1)NC2=CC=C(C=C2)S(=O)(=O)[O-].[Ba+2]
• IUPAC Name: 4-anilinobenzenesulfonate;barium(2+)
• InChIKey: IVCNVXFNTKXMCA-UHFFFAOYSA-L
• INCHI: 1S/2C12H11NO3S.Ba/c2*14-17(15,16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;/h2*1-9,13H,(H,14,15,16);/q;;+2/p-2
• Isómeros SMILES: C1=CC=C(C=C1)NC2=CC=C(C=C2)S(=O)(=O)[O-].C1=CC=C(C=C1)NC2=CC=C(C=C2)S(=O)(=O)[O-].[Ba+2]
• WGK Alemania: 1
• Número ONU: 1564
• Peso molecular: 633.88
• Beilstein: 3795146
• Reaxy-Rn: 3795146
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3795146&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonic acids and derivatives
• Alternative Parents: Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Aniline and substituted anilines Sulfonyls Organosulfonic acids Secondary amines Organopnictogen compounds Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Benzenesulfonate - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Aniline or substituted anilines - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary amine - Amine - Hydrocarbon derivative - Organic salt - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a 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

Propiedades químicas y físicas

• Sensibilidad: Light sensitive.
• Punto de fusión (°C): 300°C
• Peso molecular: 633.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 633.982 Da
• Monoisotopic Mass: 633.982 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 309.000
• 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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