2,4,4'-Trihydroxybenzophenone - ≥98% , CAS No.1470-79-7

CAS: 1470-79-7 Cat. No.: T162136 Formula: C₁₃H₁₀O₄ Molecular Weight: 230.22 Beilstein Registry Number: 8422 EC Number: 216-004-2 PubChem CID: 73852

GRADE & PURITY ≥98%

Synonyms

Aniline, 2,3,4,5,6-pentafluoro- | NCGC00246451-02 | AS-68393 | 4,2',4'-trihydroxy-benzophenone | Benzophenone, 2,4,4'-trihydroxy- | MLS000776962 | SR-01000087551 | AKOS001483263 | Oprea1_062728 | HMS1607G21 | STK801744 | (2,4-Dihydroxyphenyl)(4-hydroxyphe

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Aniline, 2,3,4,5,6-pentafluoro- | NCGC00246451-02 | AS-68393 | 4,2',4'-trihydroxy-benzophenone | Benzophenone, 2,4,4'-trihydroxy- | MLS000776962 | SR-01000087551 | AKOS001483263 | Oprea1_062728 | HMS1607G21 | STK801744 | (2,4-Dihydroxyphenyl)(4-hydroxyphe

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488184819
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184819
• Canonical Smiles: C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2)O)O)O
• IUPAC Name: (2,4-dihydroxyphenyl)-(4-hydroxyphenyl)methanone
• InChIKey: OKJFKPFBSPZTAH-UHFFFAOYSA-N
• INCHI: 1S/C13H10O4/c14-9-3-1-8(2-4-9)13(17)11-6-5-10(15)7-12(11)16/h1-7,14-16H
• Isomeric SMILES: C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2)O)O)O
• WGK Germany: 3
• PubChem CID: 73852
• Molecular Weight: 230.22
• Beilstein: 8422
• Reaxy-Rn: 2120475

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Resorcinols Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Benzoyl - Aryl ketone - Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Ketone - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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

Associated Targets(Human)

SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)

Discover Target: SMPD1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

Discover Target: PIN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HEK293 (82097 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water; Soluble in Ethanol,Methanol
• Melt Point(°C): 201 °C
• Molecular Weight: 230.220 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 230.058 Da
• Monoisotopic Mass: 230.058 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 271.000
• 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. Jinxiang Zuo, Donglei Fu, Pengwei Yan, Shuyu Wang, Yabin Li, Linlu Shen, Yizhen Cheng, Jimin Shen, Jing Kang, Zhonglin Chen.  (2023)  Synergistic mechanism of surface oxygen vacancies and metal sites on Al-substituted NiFe2O4 during peroxymonosulfate activation in the solid-water interface for 2,4-D degradation.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2023.147884]

2. Xinwei Zhu, Jimin Shen, Jing Kang, Pengwei Yan, Lei Yuan, Yizhen Cheng, Binyuan Wang, Shengxin Zhao, Zhonglin Chen.  (2023)  Surface atomic oxygen species mediated the in-situ formation of hydroxyl radicals on Fe3C decorated biochar for enhancing catalytic ozonation.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2023.145380]

3. Wenyu Ma, Jiaxuan Fan, Xiaoyan Cui, Yujiao Wang, Yumei Yan, Zilin Meng, Haixiang Gao, Runhua Lu, Wenfeng Zhou.  (2022)  Pyrolyzing spent coffee ground to biochar treated with H3PO4 for the efficient removal of 2,4-dichlorophenoxyacetic acid herbicide: adsorptive behaviors and mechanism.  Journal of Environmental Chemical Engineering,      [PMID:] [10.1016/j.jece.2022.109165]

4. Jing Han, Ze-Tian Qin, Jing Zhang, Wen-Qiang Wang, Jing-Ya Wu, Yong-Ze Lu, Li-Wei Sun.  (2021)  Acute toxicity and ecological risk assessment of 4,4’-dihydroxybenzophenone, 2,4,4’-trihydroxybenzophenone and 4-MBC in ultraviolet (UV)-filters.  PLoS One,  16  (4): (e0249915).  [PMID:33831101] [10.1371/journal.pone.0249915]