N-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide - ≥98% , CAS No.943911-67-9

CAS: 943911-67-9 Cat. No.: N1013691 Peso molecular: 275.15 PubChem CID: 59321004

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(=O)NCC
• IUPAC Name: N-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• InChIKey: BXWWIHDUPXJEHQ-UHFFFAOYSA-N
• INCHI: 1S/C15H22BNO3/c1-6-17-13(18)11-8-7-9-12(10-11)16-19-14(2,3)15(4,5)20-16/h7-10H,6H2,1-5H3,(H,17,18)
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(=O)NCC
• PubChem CID: 59321004
• Peso molecular: 275.15

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Benzoyl derivatives Dioxaborolanes Boronic acid esters Secondary carboxylic acid amides Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Benzoyl - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Carboxylic acid derivative - Organic metalloid salt - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic metalloid moeity - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to 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: 275.150 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 275.169 Da
• Monoisotopic Mass: 275.169 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 354.000
• 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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