4-Butoxy-2,3-dichlorophenylboronic acid - ≥97% , CAS No.2096339-74-9

CAS: 2096339-74-9 Cat. No.: B958573 Peso molecular: 262.92 PubChem CID: 74889321

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: B(C1=C(C(=C(C=C1)OCCCC)Cl)Cl)(O)O
• IUPAC Name: (4-butoxy-2,3-dichlorophenyl)boronic acid
• InChIKey: JXEAGLCIPVWOBY-UHFFFAOYSA-N
• INCHI: 1S/C10H13BCl2O3/c1-2-3-6-16-8-5-4-7(11(14)15)9(12)10(8)13/h4-5,14-15H,2-3,6H2,1H3
• Isómeros SMILES: B(C1=C(C(=C(C=C1)OCCCC)Cl)Cl)(O)O
• PubChem CID: 74889321
• Peso molecular: 262.92

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Aryl chlorides Boronic acids Organic metalloid salts Organometalloid compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - 1,2-dichlorobenzene - Alkyl aryl ether - Aryl chloride - Aryl halide - Boronic acid derivative - Boronic acid - Ether - Organic metalloid salt - Organohalogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic metalloid moeity - Organochloride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: 262.920 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 262.033 Da
• Monoisotopic Mass: 262.033 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 207.000
• 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

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