N-(2-Chloro-4-methylphenyl) 4-boronobenzamide - ≥98% , CAS No.913835-39-9

CAS: 913835-39-9 Cat. No.: N188084 Peso molecular: 289.5 PubChem CID: 44119165

GRADE & PURITY ≥98%

Synonyms

N-(2-Chloro-4-methylphenyl) 4-boronobenzamide | DTXSID10657064 | N-(2-Chloro-4-methylphenyl)4-boronobenzamide | BORONIC ACID,B-[4-[[(2-CHLORO-4-METHYLPHENYL)AMINO]CARBONYL]PHENYL]- | [4-[(2-chloro-4-methylphenyl)carbamoyl]phenyl]boronic acid | 4-(2-chloro

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

N-(2-Chloro-4-methylphenyl) 4-boronobenzamide | DTXSID10657064 | N-(2-Chloro-4-methylphenyl)4-boronobenzamide | BORONIC ACID, B-[4-[[(2-CHLORO-4-METHYLPHENYL)AMINO]CARBONYL]PHENYL]- | [4-[(2-chloro-4-methylphenyl)carbamoyl]phenyl]boronic acid | 4-(2-chloro

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: B(C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)C)Cl)(O)O
• IUPAC Name: [4-[(2-chloro-4-methylphenyl)carbamoyl]phenyl]boronic acid
• InChIKey: OLWULFVOADOJBR-UHFFFAOYSA-N
• INCHI: 1S/C14H13BClNO3/c1-9-2-7-13(12(16)8-9)17-14(18)10-3-5-11(6-4-10)15(19)20/h2-8,19-20H,1H3,(H,17,18)
• Isómeros SMILES: B(C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)C)Cl)(O)O
• PubChem CID: 44119165
• Peso molecular: 289.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Benzamides Benzoyl derivatives Toluenes Chlorobenzenes Aryl chlorides Secondary carboxylic acid amides Boronic acids Organic metalloid salts Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Benzamide - Benzoic acid or derivatives - Benzoyl - Toluene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Boronic acid derivative - Boronic acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic metalloid salt - Organooxygen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organic metalloid moeity - Organochloride - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: 289.520 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 289.068 Da
• Monoisotopic Mass: 289.068 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 334.000
• 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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