(4-Formyl-2-iodo-6-methoxyphenoxy)acetic acid , CAS No.428835-89-6

CAS: 428835-89-6 Cat. No.: F1334395 Peso molecular: 336.08

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C(=CC(=C1)C=O)I)OCC(=O)O
• IUPAC Name: 2-(4-formyl-2-iodo-6-methoxyphenoxy)acetic acid
• InChIKey: SLGBZBSCBOHRSA-UHFFFAOYSA-N
• INCHI: 1S/C10H9IO5/c1-15-8-3-6(4-12)2-7(11)10(8)16-5-9(13)14/h2-4H,5H2,1H3,(H,13,14)
• Peso molecular: 336.08

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: Phenoxy compounds Methoxybenzenes Benzoyl derivatives Benzaldehydes Anisoles Iodobenzenes Alkyl aryl ethers Aryl iodides Monocarboxylic acids and derivatives Carboxylic acids Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Anisole - Benzaldehyde - Benzoyl - Phenol ether - Phenoxy compound - Methoxybenzene - Aryl-aldehyde - Alkyl aryl ether - Halobenzene - Iodobenzene - Aryl iodide - Aryl halide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Carbonyl group - Aldehyde - Organic oxide - Organic oxygen compound - Organohalogen compound - Organoiodide - Organooxygen compound - Aromatic homomonocyclic 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: 336.080 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 335.949 Da
• Monoisotopic Mass: 335.949 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 258.000
• 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