GRADE & PURITY ≥94%(GC)

Synonyms

Methyl 4-chloro-2-methylphenoxyacetate | UNII-CM4042HZ0O | Acetic acid, ((4-chloro-o-tolyl)oxy)-, methyl ester | DTXSID60179100 | BRN 1966111 | MCPA methyl ester, PESTANAL(R), analytical standard | Q27275530 | VWERIRLJUWTNDA-UHFFFAOYSA-N | methyl2-(4-chlo

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Methyl 4-chloro-2-methylphenoxyacetate | UNII-CM4042HZ0O | Acetic acid, ((4-chloro-o-tolyl)oxy)-, methyl ester | DTXSID60179100 | BRN 1966111 | MCPA methyl ester, PESTANAL(R), analytical standard | Q27275530 | VWERIRLJUWTNDA-UHFFFAOYSA-N | methyl2-(4-chlo

Specifications & Purity

≥94%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥94%(GC)

Names and Identifiers

• Pubchem Sid: 488182340
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182340
• Canonical Smiles: CC1=C(C=CC(=C1)Cl)OCC(=O)OC
• IUPAC Name: methyl 2-(4-chloro-2-methylphenoxy)acetate
• InChIKey: VWERIRLJUWTNDA-UHFFFAOYSA-N
• INCHI: 1S/C10H11ClO3/c1-7-5-8(11)3-4-9(7)14-6-10(12)13-2/h3-5H,6H2,1-2H3
• Isomeric SMILES: CC1=C(C=CC(=C1)Cl)OCC(=O)OC
• RTECS: AG2290000
• Molecular Weight: 214.65
• Reaxy-Rn: 1966111
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1966111&ln=

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 Toluenes Chlorobenzenes Alkyl aryl ethers Aryl chlorides Methyl esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Toluene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organochloride - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - 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

• Flash Point(°C): 115 °C
• Boil Point(°C): 127°C/3mmHg(lit.)
• Melt Point(°C): 18 °C
• Molecular Weight: 214.640 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 214.04 Da
• Monoisotopic Mass: 214.04 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 196.000
• 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