Phenyl salicylate - ≥98% , CAS No.118-55-8

CAS: 118-55-8 Cat. No.: P103929 Molecular Weight: 214.22 Beilstein Registry Number: 393969 EC Number: 204-259-2

GRADE & PURITY ≥98%

Synonyms

Salicylic Acid Phenyl Ester | SALOL [MART.] | 2-Hydroxybenzoic acid phenyl ester | 2-Hydroxy-benzoic acid phenyl ester | Tox21_201811 | phenylsalicylate | PS-7960 | NCGC00090887-01 | WLN: QR BVOR | Fenylester kyseliny salicylove [Czech] | AI3-00195 | NCGC

Storage

Protected from light,Desiccated,Room temperature

Shipped In

Normal

Specifications

Synonyms

Salicylic Acid Phenyl Ester | SALOL [MART.] | 2-Hydroxybenzoic acid phenyl ester | 2-Hydroxy-benzoic acid phenyl ester | Tox21_201811 | phenylsalicylate | PS-7960 | NCGC00090887-01 | WLN: QR BVOR | Fenylester kyseliny salicylove [Czech] | AI3-00195 | NCGC

Specifications & Purity

≥98%

Storage

Protected from light, Desiccated, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504751656
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751656
• Canonical Smiles: C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2O
• IUPAC Name: phenyl 2-hydroxybenzoate
• InChIKey: ZQBAKBUEJOMQEX-UHFFFAOYSA-N
• INCHI: 1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H
• Isomeric SMILES: C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2O
• WGK Germany: 2
• RTECS: VO6125000
• Molecular Weight: 214.22
• Beilstein: 393969
• Reaxy-Rn: 393969
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=393969&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: o-Hydroxybenzoic acid esters Salicylic acid and derivatives Phenol esters Phenoxy compounds Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - O-hydroxybenzoic acid ester - Benzoate ester - Salicylic acid or derivatives - Phenol ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• External Descriptors: phenols - salicylates - benzoate ester

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)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

Discover Target: ALOX15

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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

Discover Target: HPGD

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Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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Rattus norvegicus (775804 Activities)

Explore this target

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lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in alcohol, ether, chloroform, turpentine, acetone and benzene. Sparingly soluble in chloroformbenzene. Insoluble in water.
• Sensitivity: Light sensitive.
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 172-173°C
• Melt Point(°C): 41-43°C
• Molecular Weight: 214.220 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 214.063 Da
• Monoisotopic Mass: 214.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 233.000
• 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. Jianmin Chen, Mengnan Ran, Meixia Wang, Xinying Liu, Siwan Liu, Zhipeng Ruan, Nan Jin.  (2021)  Evaluation of antityrosinase activity and mechanism, antioxidation, and UV filter properties of theaflavin.  BIOTECHNOLOGY AND APPLIED BIOCHEMISTRY,  69  (3): (951-962).  [PMID:33878231] [10.1002/bab.2166]

2. Kaige Zhang, Shuangying Li, Yunhe Wang, Jing Fan, Guifen Zhu.  (2020)  Air-assisted liquid-liquid microextraction based on solidification of floating deep eutectic solvent for the analysis of ultraviolet filters in water samples by high performance liquid chromatography with the aid of response surface methodology.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:31980262] [10.1016/j.chroma.2020.460876]

3. Cheng Jie, Kong Xiaojian, Liu Shucheng, Che Dandan, Sun Zhiwei, Li Guoliang, Ping Meiling, Tang Jingpu, You Jinmao.  (2018)  Determination of Ultraviolet Filters in Domestic Wastewater by LC–MS Coupled with Polydopamine-Based Magnetic Solid-Phase Extraction and Isotope-Coded Derivatization.  CHROMATOGRAPHIA,  81  (12): (1673-1684).  [PMID:] [10.1007/s10337-018-3650-x]

4. Yingxiong Zhang, Ting Liu, Yakun Tang, Jingmei Liu, Yue Zhang, Xiaodong Zhou, Xiaohui Li, Lang Liu.  (2024)  Porous hollow nanospheres nickel phosphide and its high catalytic hydrogenation performance on naomaohu coal soluble portion and model compounds.  FUEL,      [PMID:] [10.1016/j.fuel.2024.131774]

5. Yonghong Wu, Zhihang Shang, Zhaorui Li, Wenle Zhu, Lifang Nie, Juncheng Liu.  (2024)  Porous SiO2 antireflection film with high UV resistance.  OPTICAL MATERIALS,      [PMID:] [10.1016/j.optmat.2024.115603]