4-Benzyloxybenzoic Acid - ≥98%(GC) , CAS No.1486-51-7

CAS: 1486-51-7 Cat. No.: B152367 Molecular Weight: 228.25 Beilstein Registry Number: 10(4)351 EC Number: 216-066-0

GRADE & PURITY ≥98%(GC)

Synonyms

4benzyloxybenzoic acid | 4-Benzyloxybenzoic acid | NSC 16633 | p-(benzyloxy)benzoicacid | (benzylsulfanyl)benzene | Naphthyl acetate | 4-benzyloxy benzoic acid | 6-Acetylamino-1,2-benzopyrone | CCG-43304 | MS-1799 | 4-Carboxyphenoxy phenyl methane | Hydro

Storage

Room temperature

Shipped In

Normal

Overview

4-Benzyloxybenzoic acid is a substituted benzoic acid that can be prepared by the benzylation of 4-hydroxybenzoic acid with benzyl bromide.
4-Benzyloxybenzoic acid may be used in the preparation of 1,3-phenylene bis(4-benzyloxybenzoate).[3] It may also be used in the preparation of (-)-(2R,3R)-5,7-bis(benzyloxy)-2-[3,4,5-tris(benzyloxy)-phenyl]chroman-3-yl-(4-benzyloxy)benzoate.

Specifications

Synonyms

4benzyloxybenzoic acid | 4-Benzyloxybenzoic acid | NSC 16633 | p-(benzyloxy)benzoicacid | (benzylsulfanyl)benzene | Naphthyl acetate | 4-benzyloxy benzoic acid | 6-Acetylamino-1, 2-benzopyrone | CCG-43304 | MS-1799 | 4-Carboxyphenoxy phenyl methane | Hydro

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488184829
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184829
• Canonical Smiles: C1=CC=C(C=C1)COC2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-phenylmethoxybenzoic acid
• InChIKey: AQSCHALQLXXKKC-UHFFFAOYSA-N
• INCHI: 1S/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
• Isomeric SMILES: C1=CC=C(C=C1)COC2=CC=C(C=C2)C(=O)O
• WGK Germany: 3
• Molecular Weight: 228.25
• Beilstein: 10(4)351
• Reaxy-Rn: 2111640
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2111640&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Phenoxy compound - Phenol ether - Benzoyl - Alkyl aryl ether - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• 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)

TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)

Discover Target: TOP2A

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

Associated Targets(non-human)

Escherichia coli (133304 Activities)

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Bacillus subtilis (32866 Activities)

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Rattus norvegicus (775804 Activities)

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TOP3A DNA topoisomerase (41 Activities)

Discover Target: TOP3A

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 190 °C
• Molecular Weight: 228.240 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 228.079 Da
• Monoisotopic Mass: 228.079 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 238.000
• 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. Jia-Pei Guo, Fang-Jing Liu, Lei-Lei Bie, Xing-Gang Si, Yan-Hong Li, Ping Song, Nian Liu, Yun-Peng Zhao, Zai-Xing Huang, Jing-Pei Cao, Xian-Yong Wei.  (2022)  Selective cleavage of C–O bond in lignin and lignin model compounds over iron/nitrogen co-doped carbon supported Ni catalyst.  FUEL,      [PMID:] [10.1016/j.fuel.2022.123338]