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

CAS: 596-27-0 Cat. No.: C100296 Summenformel: C₂₂H₁₈O₄ Molekulargewicht: 346.38 Beilstein Registry Number: 310554 EG-Nummer: 209-881-8

GRADE & PURITY 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

Specifications

Synonyme

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

Spezifikationen & Reinheit

AR, in alkali

Storage

Desiccated,Room temperature

Verschickt in

Normal

Note

AR

Namen und Kennungen

• Pubchem Sid: 488184190
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184190
• 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

Referenzen

1. Fan Yang, Hongbo Yu, Chunzheng Wu, Shiwei Wang, Tong Li, Hongfeng Yin.  (2022)  RhCu Bimetallic Nanoparticles in Hollow Carbon Spheres for Catalytic Halonitrobenzene Chemoselective Hydrogenation.  ACS Applied Nano Materials,      [PMID:] [10.1021/acsanm.2c02358]

2. Yongmei Tang, Lan Li, Kai Ma, Guofei Chen, Wei Wang, Xingzhong Fang.  (2018)  Transparent and organosoluble cardo polyimides with different trans/cis ratios of 1,4-diaminocyclohexane via aromatic nucleophilic substitution polymerization.  POLYMER INTERNATIONAL,  67  (5): (598-605).  [PMID:] [10.1002/pi.5556]

3. Nafeesa Mushtaq, Lala Rukh Sidra, Guofei Chen, Yongmei Tang, Lubo Xu, Xingzhong Fang.  (2017)  Synthesis of cardo containing asymmetric poly(ether-naphthalimide-phthalimide)s.  POLYMER INTERNATIONAL,  66  (11): (1633-1639).  [PMID:] [10.1002/pi.5425]

4. Leiduan Hao, Yanfei Zhao, Bo Yu, Hongye Zhang, Huanjun Xu, Jilei Xu, Zhimin Liu.  (2014)  Polyurea-supported metal nanocatalysts: Synthesis, characterization and application in selective hydrogenation of o-chloronitrobenzene.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:24767496] [10.1016/j.jcis.2014.03.015]

5. Xuexia Li, Thumawadee Wongwirat, Linqi Li, Yuan Xi, Junji Wei, Lei Zhu.  (2025)  Dipole Glass Polymer with High Dielectric Constant Based on Side Chain Functionalized Poly(ether ether ketone).  ACS Applied Polymer Materials,      [PMID:] [10.1021/acsapm.4c03621]