o-Cresolphthalein - indicator , CAS No.596-27-0

CAS: 596-27-0 Cat. No.: C305618 Summenformel: C₂₂H₁₈O₄ Molekulargewicht: 346.38 Beilstein Registry Number: 310554 EG-Nummer: 209-881-8

QUALITÄT & REINHEIT Indicator

Synonyms

o-Cresolphthalein|596-27-0|1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxy-3-methylphenyl)-|3,3-Bis(4-hydroxy-3-methylphenyl)isobenzofuran-1(3H)-one|3',3''-Dimethylphenolphthalein|3,3-bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1-one|Phenolphthalein, 3',3''-dime

Storage

Desiccated,Room temperature

Shipped In

Normal

Übersicht

Soluble in ethanol, ether and glacial acetic acid, purple in dilute alkali, slightly soluble in water and hardly soluble in benzene.
O-Cresolphthalein has been used as a component in calcifying media for calcification assay.

Spezifikationen

Synonyme

o-Cresolphthalein | 596-27-0 | 1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxy-3-methylphenyl)- | 3,3-Bis(4-hydroxy-3-methylphenyl)isobenzofuran-1(3H)-one | 3',3''-Dimethylphenolphthalein | 3,3-bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1-one | Phenolphthalein, 3',3''-dime

Spezifikationen & Reinheit

indicator

Biochemische und physiologische Mechanismen

O-cresol phthalein is a reversible pH indicator. The kinetics of the reverse path (red-purple to colorless) is slow, which makes it an appropriate molecule to check the flow pattern in corrugated wall tubes. It is also used for colorimetric determination

Storage

Desiccated,Room temperature

Verschickt in

Normal

Note

Indikator

Namen und Kennungen

Pubchem Sid

504754319

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754319

Kanonisches Lächeln

CC1=C(C=CC(=C1)C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4)O)C)O

IUPAC Name

3,3-bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1-one

InChIKey

CPBJMKMKNCRKQB-UHFFFAOYSA-N

INCHI

1S/C22H18O4/c1-13-11-15(7-9-19(13)23)22(16-8-10-20(24)14(2)12-16)18-6-4-3-5-17(18)21(25)26-22/h3-12,23-24H,1-2H3

Isomere SMILES

CC1=C(C=CC(=C1)C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4)O)C)O

WGK Deutschland

3

Molekulargewicht

346.38

Beilstein

310554

Reaxy-Rn

310554

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=310554&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Ortho cresols Toluenes 1-hydroxy-2-unsubstituted benzenoids Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Phthalide - Isobenzofuranone - Isocoumaran - O-cresol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Toluene - Monocyclic benzene moiety - Benzenoid - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: 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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 223-225°C
• Molekulargewicht: 346.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 346.121 Da
• Monoisotopic Mass: 346.121 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 506.000
• 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