2-(4-(benzyloxy)phenoxy)propanoic acid - ≥90% , CAS No.59058-37-6

CAS: 59058-37-6 Cat. No.: P770915 Molecular Weight: 272.3 PubChem CID: 563782

GRADE & PURITY ≥90%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Shipped In

Normal

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC(C(=O)O)OC1=CC=C(C=C1)OCC2=CC=CC=C2
• IUPAC Name: 2-(4-phenylmethoxyphenoxy)propanoic acid
• InChIKey: ATPBADOREFXKFS-UHFFFAOYSA-N
• INCHI: 1S/C16H16O4/c1-12(16(17)18)20-15-9-7-14(8-10-15)19-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,17,18)
• Isomeric SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OCC2=CC=CC=C2
• PubChem CID: 563782
• Molecular Weight: 272.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass 2-phenoxypropionic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: 2-phenoxypropionic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyloxyphenoxypropionic acids
• Alternative Parents: Phenoxyacetic acid derivatives Phenoxy compounds Phenol ethers Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyloxyphenoxypropionic acid - Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyloxyphenoxypropionic acids. These are aromatic compounds containing a phenoxypropionic acid that is para-substituted with an alkyl 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: 272.290 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 272.105 Da
• Monoisotopic Mass: 272.105 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 291.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1