Bromochlorophenol Blue - Dye content 95 % , CAS No.2553-71-1

CAS: 2553-71-1 Cat. No.: B136139 Fórmula: C₁₉H₁₀Br₂Cl₂O₅S Peso molecular: 581.05

CALIDAD & PUREZA Dye content 95 %

Synonyms

AKOS015915563 | NSC 7816 | Bromochlorophenol blue | Phenol,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-6-chloro-, S,S-dioxide | 2-bromo-4-[3-(3-bromo-5-chloro-4-hydroxy-phenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-6-chloro-phenol | Phenol,4,4'-(3H-2,1

Storage

Room temperature

Shipped In

Normal

Especificaciones

Sinónimos

AKOS015915563 | NSC 7816 | Bromochlorophenol blue | Phenol,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-6-chloro-, S,S-dioxide | 2-bromo-4-[3-(3-bromo-5-chloro-4-hydroxy-phenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-6-chloro-phenol | Phenol,4,4'-(3H-2,1

Especificaciones y pureza

Dye content 95 %

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

Pubchem Sid

504754688

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754688

Sonrisas canónicas

C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C(=C3)Br)O)Cl)C4=CC(=C(C(=C4)Br)O)Cl

IUPAC Name

2-bromo-4-[3-(3-bromo-5-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-6-chlorophenol

InChIKey

MDGFKZKMIQQRPU-UHFFFAOYSA-N

INCHI

1S/C19H10Br2Cl2O5S/c20-12-5-9(7-14(22)17(12)24)19(10-6-13(21)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H

Isómeros SMILES

C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C(=C3)Br)O)Cl)C4=CC(=C(C(=C4)Br)O)Cl

Peso molecular

581.05

Reaxy-Rn

365559

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=365559&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Benzoxathioles O-chlorophenols O-bromophenols Chlorobenzenes Bromobenzenes Organosulfonic acid esters Aryl chlorides Aryl bromides Oxacyclic compounds Organooxygen compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Phthalide - Benzoxathiole - 2-halophenol - 2-chlorophenol - 2-bromophenol - Phenol - Bromobenzene - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid ester - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Organochloride - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
• 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

• Punto de fusión (°C): 230 °C (dec.) (lit.)
• Peso molecular: 581.100 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 579.797 Da
• Monoisotopic Mass: 577.799 Da
• Topological Polar Surface Area: 92.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 690.000
• 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

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 2553-71-1, the molecular formula is C19H10Br2Cl2O5S, and the molecular weight is 581.05 g/mol. InChIKey MDGFKZKMIQQRPU-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.