4-(2,4-Dichlorophenoxy)benzonitrile - ≥90% , CAS No.24789-52-4

CAS: 24789-52-4 Cat. No.: D1331709 分子式: C₁₃H₇Cl₂NO 分子量: 264.11 PubChem CID: 1490857

GRADE & PURITY ≥90%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥90%

保管条件

Room temperature

入荷

Normal

純度

≥90%

名前と識別子

• カノニカル・スマイル: C1=CC(=CC=C1C#N)OC2=C(C=C(C=C2)Cl)Cl
• IUPAC Name: 4-(2,4-dichlorophenoxy)benzonitrile
• InChIKey: ZZAIAUSRLITERQ-UHFFFAOYSA-N
• INCHI: 1S/C13H7Cl2NO/c14-10-3-6-13(12(15)7-10)17-11-4-1-9(8-16)2-5-11/h1-7H
• 異性体SMILES: C1=CC(=CC=C1C#N)OC2=C(C=C(C=C2)Cl)Cl
• PubChem CID: 1490857
• 分子量: 264.11

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Dichlorobenzenes Benzonitriles Aryl chlorides Nitriles Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenoxy compound - Benzonitrile - Phenol ether - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Ether - Nitrile - Carbonitrile - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 264.100 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 262.99 Da
• Monoisotopic Mass: 262.99 Da
• Topological Polar Surface Area: 33.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 293.000
• 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