(3-((Phenylamino)methyl)phenyl)boronic acid - ≥95% , CAS No.690957-43-8

CAS: 690957-43-8 Cat. No.: M732747 Peso molecular: 227.07 PubChem CID: 46738801

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: B(C1=CC(=CC=C1)CNC2=CC=CC=C2)(O)O
• IUPAC Name: [3-(anilinomethyl)phenyl]boronic acid
• InChIKey: YUCBQVDRMDKWEH-UHFFFAOYSA-N
• INCHI: 1S/C13H14BNO2/c16-14(17)12-6-4-5-11(9-12)10-15-13-7-2-1-3-8-13/h1-9,15-17H,10H2
• Isómeros SMILES: B(C1=CC(=CC=C1)CNC2=CC=CC=C2)(O)O
• PubChem CID: 46738801
• Peso molecular: 227.07

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Phenylalkylamines Benzylamines Aniline and substituted anilines Secondary alkylarylamines Boronic acids Organic metalloid salts Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Benzylamine - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Aralkylamine - Boronic acid derivative - Boronic acid - Organic metalloid salt - Secondary amine - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• 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: 227.070 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 227.112 Da
• Monoisotopic Mass: 227.112 Da
• Topological Polar Surface Area: 52.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 219.000
• 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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