3-[2-(4-Methylphenoxy)phenyl]acrylic acid - ≥97% , CAS No.1164477-18-2

CAS: 1164477-18-2 Cat. No.: M946512 Peso molecular: 254.28 PubChem CID: 5399133

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)OC2=CC=CC=C2C=CC(=O)O
• IUPAC Name: (E)-3-[2-(4-methylphenoxy)phenyl]prop-2-enoic acid
• InChIKey: PXNQHBBTUXRJAP-DHZHZOJOSA-N
• INCHI: 1S/C16H14O3/c1-12-6-9-14(10-7-12)19-15-5-3-2-4-13(15)8-11-16(17)18/h2-11H,1H3,(H,17,18)/b11-8+
• Isómeros SMILES: CC1=CC=C(C=C1)OC2=CC=CC=C2/C=C/C(=O)O
• PubChem CID: 5399133
• Peso molecular: 254.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Coumaric acids Cinnamic acids Diarylethers Styrenes Phenoxy compounds Phenol ethers Toluenes Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Cinnamic acid - Cinnamic acid or derivatives - Coumaric acid - Coumaric acid or derivatives - Diaryl ether - Phenoxy compound - Styrene - Phenol ether - Toluene - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 254.280 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 254.094 Da
• Monoisotopic Mass: 254.094 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 316.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1