2-((2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy)acetic acid - ≥97% , CAS No.265119-94-6

CAS: 265119-94-6 Cat. No.: D1071201 Peso molecular: 222.24 Número EC: 837-957-6 PubChem CID: 2999879

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1(CC2=C(O1)C(=CC=C2)OCC(=O)O)C
• IUPAC Name: 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetic acid
• InChIKey: BDCGKUGCTFTPLS-UHFFFAOYSA-N
• INCHI: 1S/C12H14O4/c1-12(2)6-8-4-3-5-9(11(8)16-12)15-7-10(13)14/h3-5H,6-7H2,1-2H3,(H,13,14)
• Isómeros SMILES: CC1(CC2=C(O1)C(=CC=C2)OCC(=O)O)C
• PubChem CID: 2999879
• Peso molecular: 222.24

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Coumarans Alkyl aryl ethers Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenoxyacetate - Coumaran - Alkyl aryl ether - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 222.240 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 222.089 Da
• Monoisotopic Mass: 222.089 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 274.000
• 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