Cresol red - Ph.Eur., indicator , CAS No.1733-12-6

CAS: 1733-12-6 Cat. No.: C432222 Peso molecular: 382.43 Beilstein Registry Number: 343399 Número EC: 217-064-2

GRADE & PURITY Ph.Eur., Indicator

Synonyms

AKOS000813825 | NSC7224 | NSC-7224 | Cresol red indicator | D89243 | BS-43766 | CresolRed | FT-0640840 | CRESOL RED [MI] | Cresol red, indicator grade, Dye content 95 % | 3,3-bis(4-hydroxy-5-methylphenyl)-2,1lambda(6)-benzoxathiole-1,1(3H)-dione | 4,4'-(1

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AKOS000813825 | NSC7224 | NSC-7224 | Cresol red indicator | D89243 | BS-43766 | CresolRed | FT-0640840 | CRESOL RED [MI] | Cresol red, indicator grade, Dye content 95 % | 3, 3-bis(4-hydroxy-5-methylphenyl)-2, 1lambda(6)-benzoxathiole-1, 1(3H)-dione | 4, 4'-(1

Especificaciones y pureza

Ph.Eur., indicator

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Indicator, Ph.Eur.

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=CC(=C1)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4)O)C)O
• IUPAC Name: 4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-methylphenol
• InChIKey: OBRMNDMBJQTZHV-UHFFFAOYSA-N
• INCHI: 1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3
• Isómeros SMILES: CC1=C(C=CC(=C1)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4)O)C)O
• WGK Alemania: 3
• Peso molecular: 382.43
• Beilstein: 343399
• Reaxy-Rn: 343399
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=343399&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 Toluenes 1-hydroxy-2-unsubstituted benzenoids Organosulfonic acid esters Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Phthalide - Benzoxathiole - O-cresol - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid ester - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Organooxygen compound - Hydrocarbon derivative - 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: 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): 290 °C
• Peso molecular: 382.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 382.087 Da
• Monoisotopic Mass: 382.087 Da
• Topological Polar Surface Area: 92.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 615.000
• 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

Referencias

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