4-(4-Methylphenoxy)benzoic acid - ≥97% , CAS No.21120-65-0

CAS: 21120-65-0 Cat. No.: M168537 Formula: C₁₄H₁₂O₃ Peso molecolare: 228.24 Numero EC: 622-641-0

GRADE & PURITY ≥97%

Synonyms

4-(|p|-Tolyloxy)benzoic Acid

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

4-( | p | -Tolyloxy)benzoic Acid

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

• Pubchem Sid: 488189322
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189322
• Sorrisi canonici: CC1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-(4-methylphenoxy)benzoic acid
• InChIKey: DCDYPMNXCDXNJZ-UHFFFAOYSA-N
• INCHI: 1S/C14H12O3/c1-10-2-6-12(7-3-10)17-13-8-4-11(5-9-13)14(15)16/h2-9H,1H3,(H,15,16)
• Isomeri SMILES: CC1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)O
• WGK Germania: 3
• Numero UN: 3077
• Gruppo di imballaggio: III
• Peso molecolare: 228.24
• Reaxy-Rn: 2649263
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2649263&ln=

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: Diarylethers Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Toluenes 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 - Toluene - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - 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): 178-182°C
• Peso molecolare: 228.240 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 228.079 Da
• Monoisotopic Mass: 228.079 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 248.000
• 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