4-Phenoxybenzoic Acid Methyl Ester - ≥98% , CAS No.21218-94-0

CAS: 21218-94-0 Cat. No.: M588109 Molecular Weight: 228.24 EC Number: 808-660-9

GRADE & PURITY ≥98%

Synonyms

D84594 | 4-Phenoxybenzoic acid methyl ester | 4-Phenoxy-benzoic acid methyl ester | BS-28217 | AKOS002678225 | Methyl 4-phenoxybenzoate # | Methyl4-phenoxybenzoate | SCHEMBL5608453 | Benzoic acid, 4-phenoxy-, methyl ester | AG-205/03664014 | Methyl p-phen

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

D84594 | 4-Phenoxybenzoic acid methyl ester | 4-Phenoxy-benzoic acid methyl ester | BS-28217 | AKOS002678225 | Methyl 4-phenoxybenzoate # | Methyl4-phenoxybenzoate | SCHEMBL5608453 | Benzoic acid, 4-phenoxy-, methyl ester | AG-205/03664014 | Methyl p-phen

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504759514
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759514
• Canonical Smiles: COC(=O)C1=CC=C(C=C1)OC2=CC=CC=C2
• IUPAC Name: methyl 4-phenoxybenzoate
• InChIKey: XMXLYEKPSHVLKD-UHFFFAOYSA-N
• INCHI: 1S/C14H12O3/c1-16-14(15)11-7-9-13(10-8-11)17-12-5-3-2-4-6-12/h2-10H,1H3
• Isomeric SMILES: COC(=O)C1=CC=C(C=C1)OC2=CC=CC=C2
• Molecular Weight: 228.24
• Reaxy-Rn: 2116231
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2116231&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 acid esters Phenoxy compounds Phenol ethers Benzoyl derivatives Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzoate ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - 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: 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

• Molecular Weight: 228.240 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 228.079 Da
• Monoisotopic Mass: 228.079 Da
• Topological Polar Surface Area: 35.500 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