3-(3-Phenoxyphenyl)propionic acid - ≥95% , CAS No.52888-70-7

CAS: 52888-70-7 Cat. No.: P1036433 Formula: C₁₅H₁₄O₃ Peso molecolare: 242.28 PubChem CID: 10514297

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

C1=CC=C(C=C1)OC2=CC=CC(=C2)CCC(=O)O

IUPAC Name

3-(3-phenoxyphenyl)propanoic acid

InChIKey

OSCICYOINVFAOQ-UHFFFAOYSA-N

INCHI

1S/C15H14O3/c16-15(17)10-9-12-5-4-8-14(11-12)18-13-6-2-1-3-7-13/h1-8,11H,9-10H2,(H,16,17)

Isomeri SMILES

C1=CC=C(C=C1)OC2=CC=CC(=C2)CCC(=O)O

PubChem CID

10514297

Peso molecolare

242.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Phenylpropanoic acids Diarylethers Phenoxy compounds Phenol ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - 3-phenylpropanoic-acid - Diaryl ether - Phenoxy compound - Phenol 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Punto di fusione (°C): 62-64°
• Peso molecolare: 242.270 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 242.094 Da
• Monoisotopic Mass: 242.094 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 258.000
• 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