p-Xylenolphthalein - ≥98% , CAS No.50984-88-8

CAS: 50984-88-8 Cat. No.: P405136 Molecular Weight: 374.44 PubChem CID: 628858

GRADE & PURITY ≥98%

Synonyms

MFCD00042785 | 3,3-bis(4-hydroxy-2,5-dimethylphenyl)-2-benzofuran-1-one | Q2598536 | EINECS 256-893-4 | p-Xylenolphthalein, for microscopy | SCHEMBL2833732 | P-xylenolphthaleine | SY052184 | AMY37380 | FT-0639953 | DTXSID90198985 | 1(3H)-Isobenzofuranone,

Storage

Room temperature

Overview

Application：

p-Xylenolphthalein is related to phenolphthalein which is used as a pH change indicator.

Specifications

Synonyms

MFCD00042785 | 3, 3-bis(4-hydroxy-2, 5-dimethylphenyl)-2-benzofuran-1-one | Q2598536 | EINECS 256-893-4 | p-Xylenolphthalein, for microscopy | SCHEMBL2833732 | P-xylenolphthaleine | SY052184 | AMY37380 | FT-0639953 | DTXSID90198985 | 1(3H)-Isobenzofuranone,

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488190809
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190809
• Canonical Smiles: CC1=CC(=C(C=C1O)C)C2(C3=CC=CC=C3C(=O)O2)C4=C(C=C(C(=C4)C)O)C
• IUPAC Name: 3,3-bis(4-hydroxy-2,5-dimethylphenyl)-2-benzofuran-1-one
• InChIKey: PXCIPOXPHMTCIL-UHFFFAOYSA-N
• INCHI: 1S/C24H22O4/c1-13-11-21(25)15(3)9-19(13)24(20-10-16(4)22(26)12-14(20)2)18-8-6-5-7-17(18)23(27)28-24/h5-12,25-26H,1-4H3
• Isomeric SMILES: CC1=CC(=C(C=C1O)C)C2(C3=CC=CC=C3C(=O)O2)C4=C(C=C(C(=C4)C)O)C
• PubChem CID: 628858
• Molecular Weight: 374.44
• Reaxy-Rn: 346799

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides p-Xylenols p-Xylenes Ortho cresols Meta cresols 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 - Xylenol - Isocoumaran - P-xylenol - M-cresol - O-cresol - Xylene - P-xylene - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - 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

Chemical and Physical Properties

• Molecular Weight: 374.400 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 374.152 Da
• Monoisotopic Mass: 374.152 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 559.000
• 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