Ethyl 2-(3-chloro-4-fluorophenoxy)acetate , CAS No.667437-18-5

CAS: 667437-18-5 Cat. No.: E1237954 分子式: C₁₀H₁₀ClFO₃ 分子量: 232.63

Storage

Room temperature

Shipped In

Normal

Specifications

保管条件

Room temperature

入荷

Normal

名前と識別子

• カノニカル・スマイル: CCOC(=O)COC1=CC(=C(C=C1)F)Cl
• IUPAC Name: ethyl 2-(3-chloro-4-fluorophenoxy)acetate
• InChIKey: HNHZVENZIMYHDY-UHFFFAOYSA-N
• INCHI: 1S/C10H10ClFO3/c1-2-14-10(13)6-15-7-3-4-9(12)8(11)5-7/h3-5H,2,6H2,1H3
• 分子量: 232.63

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Fluorobenzenes Chlorobenzenes Alkyl aryl ethers Aryl fluorides Aryl chlorides Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Fluorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Organohalogen compound - Organochloride - Organofluoride - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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: 232.630 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 232.03 Da
• Monoisotopic Mass: 232.03 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 213.000
• 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