(3-((3-Methoxybenzyl)oxy)phenyl)boronic acid - ≥95% , CAS No.871125-75-6

CAS: 871125-75-6 Cat. No.: O728699 Fórmula: C₁₄H₁₅BO₄ Peso molecular: 258.08 Número CE: 624-835-0 PubChem CID: 16218050

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: B(C1=CC(=CC=C1)OCC2=CC(=CC=C2)OC)(O)O
• IUPAC Name: [3-[(3-methoxyphenyl)methoxy]phenyl]boronic acid
• InChIKey: BLIXUNCSDKZOOX-UHFFFAOYSA-N
• INCHI: 1S/C14H15BO4/c1-18-13-6-2-4-11(8-13)10-19-14-7-3-5-12(9-14)15(16)17/h2-9,16-17H,10H2,1H3
• SMILES isoméricas: B(C1=CC(=CC=C1)OCC2=CC(=CC=C2)OC)(O)O
• WGK Alemanha: 3
• PubChem CID: 16218050
• Peso molecular: 258.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Boronic acids Organic metalloid salts Organoboron compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Boronic acid - Boronic acid derivative - Organic metalloid salt - Ether - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organoboron compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 258.079 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 258.106 Da
• Monoisotopic Mass: 258.106 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 262.000
• 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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