Methyl (2-fluorophenoxy)acetate , CAS No.449808-45-1

CAS: 449808-45-1 Cat. No.: M1017308 PubChem CID: 23434576

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)COC1=CC=CC=C1F
• IUPAC Name: methyl 2-(2-fluorophenoxy)acetate
• InChIKey: MCUICEQLBVRIIY-UHFFFAOYSA-N
• INCHI: 1S/C9H9FO3/c1-12-9(11)6-13-8-5-3-2-4-7(8)10/h2-5H,6H2,1H3
• Isomeric SMILES: COC(=O)COC1=CC=CC=C1F
• PubChem CID: 23434576

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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 Alkyl aryl ethers Aryl fluorides Methyl esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 184.160 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 184.054 Da
• Monoisotopic Mass: 184.054 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 172.000
• 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