Methyl 2-(4-amino-2-chlorophenoxy)acetate - ≥95% , CAS No.662215-80-7

CAS: 662215-80-7 Cat. No.: M1250911 Molecular Weight: 215.63 EC Number: 879-471-7

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)COC1=C(C=C(C=C1)N)Cl
• IUPAC Name: methyl 2-(4-amino-2-chlorophenoxy)acetate
• InChIKey: GQAZDIURYMTMFE-UHFFFAOYSA-N
• INCHI: 1S/C9H10ClNO3/c1-13-9(12)5-14-8-3-2-6(11)4-7(8)10/h2-4H,5,11H2,1H3
• Molecular Weight: 215.63

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: Aminophenyl ethers Phenoxy compounds Aniline and substituted anilines Chlorobenzenes Alkyl aryl ethers Aryl chlorides Methyl esters Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Aminophenyl ether - Phenoxy compound - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organonitrogen compound - Amine - Organooxygen compound - Primary amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - 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: 215.630 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 215.035 Da
• Monoisotopic Mass: 215.035 Da
• Topological Polar Surface Area: 61.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 200.000
• 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