4-bromobencenosulfonato de fenilo - ≥98% , CAS No.5455-14-1

CAS: 5455-14-1 Cat. No.: P185124 Peso molecular: 313.2 PubChem CID: 229552

GRADE & PURITY ≥98%

Synonyms

Z45514426 | Phenyl 4-bromobenzenesulphonate 98% | Phenyl 4-bromobenzenesulfonate # | ARYXAYIIDXKEDB-UHFFFAOYSA-N | NSC23317 | NSC-23317 | DTXSID40281871 | phenyl 4-bromobenzene-1-sulfonate | Benzenesulfonic acid, 4-bromo-, phenyl ester | BS-23828 | Phenyl

Storage

Temperatura ambiente

Shipped In

Wet ice

Specifications

Sinónimos

Z45514426 | Phenyl 4-bromobenzenesulphonate 98% | Phenyl 4-bromobenzenesulfonate # | ARYXAYIIDXKEDB-UHFFFAOYSA-N | NSC23317 | NSC-23317 | DTXSID40281871 | phenyl 4-bromobenzene-1-sulfonate | Benzenesulfonic acid, 4-bromo-, phenyl ester | BS-23828 | Phenyl

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)OS(=O)(=O)C2=CC=C(C=C2)Br
• IUPAC Name: phenyl 4-bromobenzenesulfonate
• InChIKey: ARYXAYIIDXKEDB-UHFFFAOYSA-N
• INCHI: 1S/C12H9BrO3S/c13-10-6-8-12(9-7-10)17(14,15)16-11-4-2-1-3-5-11/h1-9H
• Isómeros SMILES: C1=CC=C(C=C1)OS(=O)(=O)C2=CC=C(C=C2)Br
• PubChem CID: 229552
• Peso molecular: 313.2

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: Benzenesulfonate esters
• Alternative Parents: Benzenesulfonyl compounds Arylsulfonic acids and derivatives Phenoxy compounds Bromobenzenes Organosulfonic acid esters Aryl bromides Sulfonyls Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate ester - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Phenoxy compound - Bromobenzene - Halobenzene - Organosulfonic acid ester - Aryl bromide - Aryl halide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organosulfur compound - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
• 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
• Peso molecular: 313.170 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 311.946 Da
• Monoisotopic Mass: 311.946 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 322.000
• 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: 1