2-(2，5-Dimethylphenoxy)essigsäure - ≥95% , CAS No.7356-41-4

CAS: 7356-41-4 Cat. No.: A694786 Summenformel: C₁₀H₁₂O₃ Molekulargewicht: 180.21 EG-Nummer: 230-887-1 PubChem CID: 81817

GRADE & PURITY ≥95%

Synonyms

2-(2,5-Dimethylphenoxy)acetic acid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

2-(2,5-Dimethylphenoxy)acetic acid

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Pubchem Sid

528755562

Kanonisches Lächeln

CC1=CC(=C(C=C1)C)OCC(=O)O

IUPAC Name

2-(2,5-dimethylphenoxy)acetic acid

InChIKey

RSJMMLSDGNQOEO-UHFFFAOYSA-N

INCHI

1S/C10H12O3/c1-7-3-4-8(2)9(5-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)

Isomere SMILES

CC1=CC(=C(C=C1)C)OCC(=O)O

PubChem CID

81817

Molekulargewicht

180.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: p-Xylenes Phenoxy compounds Phenol ethers Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Phenol ether - Phenoxy compound - Xylene - P-xylene - Alkyl aryl ether - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 180.200 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 180.079 Da
• Monoisotopic Mass: 180.079 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 179.000
• 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