3-(2-Methoxy-2-oxoethoxy)benzoic acid - ≥95% , CAS No.113496-13-2

CAS: 113496-13-2 Cat. No.: M1024283 Molecular Weight: 210.18 EC Number: 889-127-8 PubChem CID: 13816141

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)COC1=CC=CC(=C1)C(=O)O
• IUPAC Name: 3-(2-methoxy-2-oxoethoxy)benzoic acid
• InChIKey: HWVYHIGFOQWPMJ-UHFFFAOYSA-N
• INCHI: 1S/C10H10O5/c1-14-9(11)6-15-8-4-2-3-7(5-8)10(12)13/h2-5H,6H2,1H3,(H,12,13)
• Isomeric SMILES: COC(=O)COC1=CC=CC(=C1)C(=O)O
• PubChem CID: 13816141
• Molecular Weight: 210.18

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: Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Methyl esters Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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: 210.180 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 210.053 Da
• Monoisotopic Mass: 210.053 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 238.000
• 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