3-(3,5-Dichlorophenoxy)propanoic acid - ≥95% , CAS No.938118-64-0

CAS: 938118-64-0 Cat. No.: D1267119 Fórmula: C₉H₈Cl₂O₃ Peso molecular: 235.06 Número CE: 860-228-9

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: C1=C(C=C(C=C1Cl)Cl)OCCC(=O)O
• IUPAC Name: 3-(3,5-dichlorophenoxy)propanoic acid
• InChIKey: KCXNBTVQFJREHK-UHFFFAOYSA-N
• INCHI: 1S/C9H8Cl2O3/c10-6-3-7(11)5-8(4-6)14-2-1-9(12)13/h3-5H,1-2H2,(H,12,13)
• Peso molecular: 235.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass 3-phenoxypropionic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: 3-phenoxypropionic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-phenoxypropionic acids
• Alternative Parents: Phenoxy compounds Phenol ethers Dichlorobenzenes Alkyl aryl ethers Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenoxypropionic acid - Phenoxy compound - 1,3-dichlorobenzene - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organochloride - Organohalogen compound - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as 3-phenoxypropionic acids. These are aromatic compounds containing a 3-phenoxypropionic acid.
• 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

Propriedades químicas e físicas

• Peso molecular: 235.060 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 233.985 Da
• Monoisotopic Mass: 233.985 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 188.000
• 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