N，2-Dihydroxy-5-methylbenzamide - ≥97% , CAS No.61799-77-7

CAS: 61799-77-7 Cat. No.: N701103 Molecular Weight: 167.16 PubChem CID: 2781826

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)O)C(=O)NO
• IUPAC Name: N,2-dihydroxy-5-methylbenzamide
• InChIKey: AQZRRKBZDRLEHU-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO3/c1-5-2-3-7(10)6(4-5)8(11)9-12/h2-4,10,12H,1H3,(H,9,11)
• Isomeric SMILES: CC1=CC(=C(C=C1)O)C(=O)NO
• PubChem CID: 2781826
• Molecular Weight: 167.16

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 Salicylamides

• 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: Salicylamides
• Alternative Parents: m-Toluamides Para cresols Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Hydroxamic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Salicylamide - Toluamide - M-toluamide - Benzoyl - P-cresol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Toluene - Vinylogous acid - Hydroxamic acid - Carboxylic acid derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 167.160 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 167.058 Da
• Monoisotopic Mass: 167.058 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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