4-Chloro-2-Hydroxybenzamide - ≥95% , CAS No.37893-37-1

CAS: 37893-37-1 Cat. No.: C727657 Fórmula: C₇H₆ClNO₂ Peso molecular: 171.58 Número CE: 849-692-3 PubChem CID: 13726281

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Propriedades do produto

• ALogP: 2.4

Nomes e identificadores

• Sorrisos canónicos: C1=CC(=C(C=C1Cl)O)C(=O)N
• IUPAC Name: 4-chloro-2-hydroxybenzamide
• InChIKey: NXRFMWBOQWRGFW-UHFFFAOYSA-N
• INCHI: 1S/C7H6ClNO2/c8-4-1-2-5(7(9)11)6(10)3-4/h1-3,10H,(H2,9,11)
• SMILES isoméricas: C1=CC(=C(C=C1Cl)O)C(=O)N
• PubChem CID: 13726281
• Peso molecular: 171.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Salicylamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives
• Direct Parent: Salicylamides
• Alternative Parents: 4-halobenzoic acids and derivatives Benzamides M-chlorophenols Benzoyl derivatives Chlorobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Vinylogous acids Primary carboxylic acid amides Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Salicylamide - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - 3-chlorophenol - Benzoyl - 3-halophenol - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous acid - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.
• 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: 171.580 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 171.009 Da
• Monoisotopic Mass: 171.009 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 163.000
• 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