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

CAS: 596-27-0 Cat. No.: C305618 Formule: C₂₂H₁₈O₄ Poids moléculaire: 346.38 Beilstein Registry Number: 310554 Numéro CE: 209-881-8

QUALITÉ & PURETÉ 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

Vue d’ensemble

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.

Spécifications

Synonymes

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

Spécifications et pureté

indicator

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Desiccated,Room temperature

Expédié en

Normal

Grade

Indicateur

Noms et identifiants

Pubchem Sid

504754319

Pubchem Sid Url

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

Sourires canoniques

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

Isomères SMILES

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

WGK Allemagne

3

Poids moléculaire

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
    • Classe Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Description: 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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Mécanismes d'action

Propriétés chimiques et physiques

• Point de fusion (°C): 223-225°C
• Poids moléculaire: 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