2,2-Dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylic acid - ≥95% , CAS No.104023-75-8

CAS: 104023-75-8 Cat. No.: D1044330 PubChem CID: 13580402

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC1=CC=C(C=C1)C2(CC2(Cl)Cl)C(=O)O
• IUPAC Name: 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylic acid
• InChIKey: DQXVWYCZSNWWIU-UHFFFAOYSA-N
• INCHI: 1S/C12H12Cl2O3/c1-2-17-9-5-3-8(4-6-9)11(10(15)16)7-12(11,13)14/h3-6H,2,7H2,1H3,(H,15,16)
• Isómeros SMILES: CCOC1=CC=C(C=C1)C2(CC2(Cl)Cl)C(=O)O
• CAS alternativo: 104023-75-8
• PubChem CID: 13580402

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers Cyclopropanecarboxylic acids Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Cyclopropanecarboxylic acid - Cyclopropanecarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organooxygen compound - Hydrocarbon derivative - Alkyl chloride - Organic oxygen compound - Carbonyl group - Organic oxide - Alkyl halide - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 275.120 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 274.016 Da
• Monoisotopic Mass: 274.016 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 311.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1