1-(4-hydroxybenzene)-1,2,2-tristyrene - ≥97% , CAS No.76115-06-5

CAS: 76115-06-5 Cat. No.: B300833 Molecular Weight: 348.45

GRADE & PURITY ≥97%

Synonyms

DTXSID20462106 | SCHEMBL14354292 | AS-60842 | 1-(4-Hydroxyphenyl)-1,2,2-triphenylethene | Phenol, 4-(triphenylethenyl)- | 4-(1,2,2'-triphenylvinyl)phenol | 4-(1,2,2-Triphenylvinyl)phenol | YSWG118 | MFCD30342417 | 4-(1,2,2-triphenylethenyl)phenol | AKOS02

Storage

Protected from light,Room temperature,Argon charged,Desiccated,Cool

Shipped In

Normal

Specifications

Synonyms

DTXSID20462106 | SCHEMBL14354292 | AS-60842 | 1-(4-Hydroxyphenyl)-1, 2, 2-triphenylethene | Phenol, 4-(triphenylethenyl)- | 4-(1, 2, 2'-triphenylvinyl)phenol | 4-(1, 2, 2-Triphenylvinyl)phenol | YSWG118 | MFCD30342417 | 4-(1, 2, 2-triphenylethenyl)phenol | AKOS02

Specifications & Purity

≥97%

Storage

Protected from light, Room temperature, Argon charged, Desiccated, Cool

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488197392
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197392
• Canonical Smiles: C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=C(C=C3)O)C4=CC=CC=C4
• IUPAC Name: 4-(1,2,2-triphenylethenyl)phenol
• InChIKey: ZSZOSPYBNNWIIN-UHFFFAOYSA-N
• INCHI: 1S/C26H20O/c27-24-18-16-23(17-19-24)26(22-14-8-3-9-15-22)25(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-19,27H
• Isomeric SMILES: C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=C(C=C3)O)C4=CC=CC=C4
• Molecular Weight: 348.45
• Reaxy-Rn: 4490442
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4490442&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Diphenylmethanes 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Diphenylmethane - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

• Sensitivity: Air sensitive;Light sensitive
• Melt Point(°C): 227 °C
• Molecular Weight: 348.400 g/mol
• XLogP3: 7.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 348.151 Da
• Monoisotopic Mass: 348.151 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 446.000
• 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

References

1. Li Xuefeng, Liang Xin, Yang Cuiqin, Yan Qiang.  (2024)  Nonlinear amplification of nano bowl surface concavity on the critical response threshold to biosignals.  Nature Communications,  15  (1): (1-13).  [PMID:39379367] [10.1038/s41467-024-53053-3]