Bromothymol blue - indicator, acid-base , CAS No.76-59-5

CAS: 76-59-5 Cat. No.: B100251 Fórmula: C₂₇H₂₈Br₂O₅S Peso molecular: 624.38 Beilstein Registry Number: 373934 Número EC: 200-971-2

CALIDAD & PUREZA Indicator, acid-base

Synonyms

3′,3″-Dibromothymolsulfonphthalein

Storage

Room temperature

Shipped In

Normal

Especificaciones

Sinónimos

3′,3″-Dibromothymolsulfonphthalein

Especificaciones y pureza

indicator, acid-base

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Indicador

Nombres e identificadores

Pubchem Sid

504751097

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751097

Sonrisas canónicas

CC1=C(C=C(C(=C1Br)O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)Br)C

IUPAC Name

2-bromo-4-[3-(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-3-methyl-6-propan-2-ylphenol

InChIKey

NUHCTOLBWMJMLX-UHFFFAOYSA-N

INCHI

1S/C27H28Br2O5S/c1-13(2)17-11-20(15(5)23(28)25(17)30)27(19-9-7-8-10-22(19)35(32,33)34-27)21-12-18(14(3)4)26(31)24(29)16(21)6/h7-14,30-31H,1-6H3

Isómeros SMILES

CC1=C(C=C(C(=C1Br)O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)Br)C

WGK Alemania

3

RTECS

SJ7450000

Peso molecular

624.38

Beilstein

373934

Reaxy-Rn

373934

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=373934&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: Aromatic monoterpenoids Phthalides Bicyclic monoterpenoids Phenylpropanes Benzoxathioles Cumenes Meta cresols O-bromophenols Toluenes Bromobenzenes Aryl bromides Organosulfonic acid esters Oxacyclic compounds Hydrocarbon derivatives Organooxygen compounds Organobromides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: P-cymene - Aromatic monoterpenoid - Benzofuranone - Bicyclic monoterpenoid - Monoterpenoid - Phthalide - Benzoxathiole - Cumene - Phenylpropane - 2-halophenol - M-cresol - 2-bromophenol - Phenol - Bromobenzene - Toluene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Oxacycle - Organobromide - Hydrocarbon derivative - Organooxygen compound - Organohalogen compound - Organic oxide - Organic oxygen 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

Objetivos asociados (humanos)

FEN1 Tchem Flap endonuclease 1 (12055 Activities)

Discover Target: FEN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Insoluble in water; Soluble in Acetone,Ethanol
• Sensibilidad: Moisture sensitive.
• Punto de fusión (°C): 200-202°C
• Peso molecular: 624.400 g/mol
• XLogP3: 7.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 624 Da
• Monoisotopic Mass: 622.002 Da
• Topological Polar Surface Area: 92.200 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 818.000
• 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