4-(N-Methylformamido)benzoic acid - ≥97% , CAS No.51865-84-0

CAS: 51865-84-0 Cat. No.: B697021 Molecular Weight: 179.17 EC Number: 813-712-9 PubChem CID: 270880

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN(C=O)C1=CC=C(C=C1)C(=O)O
• IUPAC Name: 4-[formyl(methyl)amino]benzoic acid
• InChIKey: WEMYEQBKRODOGB-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO3/c1-10(6-11)8-4-2-7(3-5-8)9(12)13/h2-6H,1H3,(H,12,13)
• Isomeric SMILES: CN(C=O)C1=CC=C(C=C1)C(=O)O
• Alternate CAS: 51865-84-0
• PubChem CID: 270880
• NSC Number: 114013
• Molecular Weight: 179.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Benzoic acids Anilides Benzoyl derivatives Tertiary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Benzoic acid - Anilide - Benzoyl - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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: 179.170 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 179.058 Da
• Monoisotopic Mass: 179.058 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 197.000
• 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