Methyl 4-(p-chlorophenoxy)butyrate - ≥95% , CAS No.209052-80-2

CAS: 209052-80-2 Cat. No.: M1328668 Molecular Weight: 228.67 PubChem CID: 547990

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)CCCOC1=CC=C(C=C1)Cl
• IUPAC Name: methyl 4-(4-chlorophenoxy)butanoate
• InChIKey: NKQYQRFVXNXTBS-UHFFFAOYSA-N
• INCHI: 1S/C11H13ClO3/c1-14-11(13)3-2-8-15-10-6-4-9(12)5-7-10/h4-7H,2-3,8H2,1H3
• Isomeric SMILES: COC(=O)CCCOC1=CC=C(C=C1)Cl
• PubChem CID: 547990
• Molecular Weight: 228.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Fatty acid methyl esters 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: Phenoxy compound - Phenol ether - Alkyl aryl ether - Fatty acid methyl ester - Chlorobenzene - Fatty acid ester - Halobenzene - Aryl chloride - Aryl halide - Fatty acyl - Monocyclic benzene moiety - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organochloride - Organic oxygen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 228.670 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 228.055 Da
• Monoisotopic Mass: 228.055 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 188.000
• 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