Methyl 2-phenoxypropanoate , CAS No.2065-24-9

CAS: 2065-24-9 Cat. No.: M1053708 Formula: C₁₀H₁₂O₃ Peso molecolare: 180.2 PubChem CID: 348838

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

• Sorrisi canonici: CC(C(=O)OC)OC1=CC=CC=C1
• IUPAC Name: methyl 2-phenoxypropanoate
• InChIKey: KIBRBMKSBVQDMK-UHFFFAOYSA-N
• INCHI: 1S/C10H12O3/c1-8(10(11)12-2)13-9-6-4-3-5-7-9/h3-8H,1-2H3
• Isomeri SMILES: CC(C(=O)OC)OC1=CC=CC=C1
• PubChem CID: 348838
• Peso molecolare: 180.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass 2-phenoxypropionic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: 2-phenoxypropionic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-phenoxypropionic acid esters
• Alternative Parents: Phenoxyacetic acid derivatives Phenoxy compounds Phenol ethers Alkyl aryl ethers Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-phenoxypropionic acid ester - Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as 2-phenoxypropionic acid esters. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid ester.
• 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

• Peso molecolare: 180.200 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 180.079 Da
• Monoisotopic Mass: 180.079 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 162.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1