3-(2-Ethoxy-2-oxoethoxy)benzoic acid - ≥95% , CAS No.1016826-94-0

CAS: 1016826-94-0 Cat. No.: E998110 分子式: C₁₁H₁₂O₅ 分子量: 224.2 PubChem CID: 18543470

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

カノニカル・スマイル

CCOC(=O)COC1=CC=CC(=C1)C(=O)O

IUPAC Name

3-(2-ethoxy-2-oxoethoxy)benzoic acid

InChIKey

MMOFOGZKRRPULJ-UHFFFAOYSA-N

INCHI

1S/C11H12O5/c1-2-15-10(12)7-16-9-5-3-4-8(6-9)11(13)14/h3-6H,2,7H2,1H3,(H,13,14)

異性体SMILES

CCOC(=O)COC1=CC=CC(=C1)C(=O)O

PubChem CID

18543470

分子量

224.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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 Carboxylic acid 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 - 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 224.210 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 224.068 Da
• Monoisotopic Mass: 224.068 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 251.000
• 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