4-Phenoxybenzoic Acid - ≥99% , CAS No.2215-77-2

CAS: 2215-77-2 Cat. No.: P124277 Molecular Weight: 214.22 Beilstein Registry Number: 2212463 EC Number: 218-682-5

GRADE & PURITY ≥99%

Synonyms

4-PhOC6H4CO2H | Benzoic acid, 4-phenoxy- | HSDB 517 | K7YP1JL5BZ | p-Phenoxybenzoic acid | SY005874 | BRD-K51068875-001-01-0 | MC34P30298 | SCHEMBL200428 | p-Phenoxybenzoic acid;Benzoic acid, 4-phenoxy-;Diphenyl ether 4-carboxylic acid | Diphenyl ether 4-

Storage

Room temperature

Shipped In

Normal

Overview

4-Phenoxybenzoic acid was converted to its corresponding amide by the soil bacterium Bacillus cereus Tim-r01.

Specifications

Synonyms

4-PhOC6H4CO2H | Benzoic acid, 4-phenoxy- | HSDB 517 | K7YP1JL5BZ | p-Phenoxybenzoic acid | SY005874 | BRD-K51068875-001-01-0 | MC34P30298 | SCHEMBL200428 | p-Phenoxybenzoic acid;Benzoic acid, 4-phenoxy-;Diphenyl ether 4-carboxylic acid | Diphenyl ether 4-

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488185049
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185049
• Canonical Smiles: C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-phenoxybenzoic acid
• InChIKey: RYAQFHLUEMJOMF-UHFFFAOYSA-N
• INCHI: 1S/C13H10O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H,(H,14,15)
• Isomeric SMILES: C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)O
• WGK Germany: 3
• RTECS: DH6293620
• Molecular Weight: 214.22
• Beilstein: 2212463
• Reaxy-Rn: 2212463
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2212463&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• External Descriptors: phenoxybenzoic acid

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)

PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)

Discover Target: PPARA

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

Associated Targets(non-human)

E2 Human papillomavirus regulatory protein E2 (38 Activities)

Discover Target: E2

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Very faint turbidity in hot methanol.
• Melt Point(°C): 160-164°C
• Molecular Weight: 214.220 g/mol
• XLogP3: 3.900
• 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: 225.000
• 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