o-Cresolphthalein - AR, in alkali , CAS No.596-27-0

CAS: 596-27-0 Cat. No.: C100296 Formula: C₂₂H₁₈O₄ Peso molecolare: 346.38 Beilstein Registry Number: 310554 Numero EC: 209-881-8

QUALITÀ & PUREZZA AR, in alkali

Synonyms

1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxy-3-methylphenyl)- | InChI=1/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,1-2H | MFCD00005912 | CRESOLPHTHALEIN, O- | SMR000132537 | o-Cresolphthalein (0.04

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifiche

Sinonimi

1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxy-3-methylphenyl)- | InChI=1/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,1-2H | MFCD00005912 | CRESOLPHTHALEIN, O- | SMR000132537 | o-Cresolphthalein (0.04

Specifiche e purezza

AR, in alkali

Condizioni di conservazione di stoccaggio

Desiccated,Room temperature

Spedito in

Normal

Grado

AR

Nomi e identificatori

Pubchem Sid

488184190

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184190

Sorrisi canonici

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

Isomeri SMILES

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

WGK Germania

3

Peso molecolare

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
• Descrizione: 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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Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di fusione (°C): 223-225°C
• Peso molecolare: 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