Indicator bromocresol purple - 1%(w/v)in water , CAS No.115-40-2

CAS: 115-40-2 Cat. No.: B196448 Fórmula: C₂₁H₁₆Br₂O₅S Peso molecular: 540.22 Número EC: 204-087-8

GRADE & PURITY 1%(w/v)in water

Synonyms

4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-bromo-6-methylphenol) | MFCD00011681 | 4,4'-(3H-2,1-BENZOXATHIOL-3-YLIDENE)BIS(2-BROMO-6-METHYLPHENOL) S,S-DIOXIDE | 5,5'-Dibromo-o-cresolsulfonphthalein | DTXSID3059428 | Bromocresol Purple, Technical

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-bromo-6-methylphenol) | MFCD00011681 | 4,4'-(3H-2,1-BENZOXATHIOL-3-YLIDENE)BIS(2-BROMO-6-METHYLPHENOL) S,S-DIOXIDE | 5,5'-Dibromo-o-cresolsulfonphthalein | DTXSID3059428 | Bromocresol Purple, Technical

Especificaciones y pureza

1%(w/v)in water

Mecanismos bioquímicos y fisiológicos

Triphenylmethane dye used as a pH indicator, colored yellow below pH 5.2, and violet above pH 6.8. Also used in the spectrophotometric determination of serum-albumin, and as a fluorescent stain in yeast for dead cells with plasma membrane damage.

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Nombres e identificadores

Pubchem Sid

528773031

Sonrisas canónicas

CC1=CC(=CC(=C1O)Br)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)Br

IUPAC Name

2-bromo-4-[3-(3-bromo-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-6-methylphenol

InChIKey

ABIUHPWEYMSGSR-UHFFFAOYSA-N

INCHI

1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3

Isómeros SMILES

CC1=CC(=CC(=C1O)Br)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)Br

Peso molecular

540.22

Reaxy-Rn

359618

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=359618&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 Ortho cresols O-bromophenols Toluenes Bromobenzenes Organosulfonic acid esters Aryl bromides Oxacyclic compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Phthalide - Benzoxathiole - 2-halophenol - 2-bromophenol - O-cresol - Bromobenzene - Halobenzene - Toluene - Phenol - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid ester - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - Organooxygen 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: organobromine compound - polyphenol - arenesulfonate ester - 2,1-benzoxathiole - sultone

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): 245°C
• Peso molecular: 540.200 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 539.906 Da
• Monoisotopic Mass: 537.909 Da
• Topological Polar Surface Area: 92.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 680.000
• 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