5-Chloro-3-{[(chloroacetyl)amino]methyl}-2-hydroxybenzoic acid , CAS No.385375-11-1

CAS: 385375-11-1 Cat. No.: C1306233 PubChem CID: 602793

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1CNC(=O)CCl)O)C(=O)O)Cl
• IUPAC Name: 5-chloro-3-[[(2-chloroacetyl)amino]methyl]-2-hydroxybenzoic acid
• InChIKey: XKTSSODRPLWKRS-UHFFFAOYSA-N
• INCHI: 1S/C10H9Cl2NO4/c11-3-8(14)13-4-5-1-6(12)2-7(9(5)15)10(16)17/h1-2,15H,3-4H2,(H,13,14)(H,16,17)
• Isomeric SMILES: C1=C(C=C(C(=C1CNC(=O)CCl)O)C(=O)O)Cl
• PubChem CID: 602793

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives
• Direct Parent: Salicylic acids
• Alternative Parents: 3-halobenzoic acids Halobenzoic acids Benzoic acids Benzoyl derivatives P-chlorophenols Chlorobenzenes Aryl chlorides Chloroacetamides Vinylogous acids Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides Carbonyl compounds Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Salicylic acid - Benzoic acid - Benzoyl - 4-chlorophenol - 4-halophenol - Chlorobenzene - Halobenzene - Phenol - Aryl chloride - Aryl halide - Chloroacetamide - Vinylogous acid - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organohalogen compound - Organooxygen compound - Alkyl halide - Hydrocarbon derivative - Alkyl chloride - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
• 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

Chemical and Physical Properties

• Molecular Weight: 278.090 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 276.991 Da
• Monoisotopic Mass: 276.991 Da
• Topological Polar Surface Area: 86.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 300.000
• 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