N-(3-Chlorophenyl)-2-methoxybenzamide - ≥98% , CAS No.54979-76-9

CAS: 54979-76-9 Cat. No.: N1041108 分子式: C₁₄H₁₂ClNO₂ 分子量: 261.700

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

仕様と純度

≥98%

保管条件

Room temperature

純度

≥98%

名前と識別子

• カノニカル・スマイル: COC1=CC=CC=C1C(=O)NC2=CC(=CC=C2)Cl
• IUPAC Name: N-(3-chlorophenyl)-2-methoxybenzamide
• InChIKey: RLDGBZWAIDMLAE-UHFFFAOYSA-N
• INCHI: 1S/C14H12ClNO2/c1-18-13-8-3-2-7-12(13)14(17)16-11-6-4-5-10(15)9-11/h2-9H,1H3,(H,16,17)
• 分子量: 261.700

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Benzamides Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Chlorobenzenes Alkyl aryl ethers Aryl chlorides Secondary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Carboxamide group - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 261.700 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 261.056 Da
• Monoisotopic Mass: 261.056 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 285.000
• 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