2-Acetamido-5-FluorobenzoicAcid - ≥98% , CAS No.49579-56-8

CAS: 49579-56-8 Cat. No.: A699961 Molecular Weight: 197.17 EC Number: 671-092-3 PubChem CID: 2735827

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=C(C=C(C=C1)F)C(=O)O
• IUPAC Name: 2-acetamido-5-fluorobenzoic acid
• InChIKey: QNHDURZULPJHIT-UHFFFAOYSA-N
• INCHI: 1S/C9H8FNO3/c1-5(12)11-8-3-2-6(10)4-7(8)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
• Isomeric SMILES: CC(=O)NC1=C(C=C(C=C1)F)C(=O)O
• PubChem CID: 2735827
• Molecular Weight: 197.17

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: P-haloacetanilides 3-halobenzoic acids Halobenzoic acids N-acetylarylamines Benzoic acids Benzoyl derivatives Fluorobenzenes Aryl fluorides Vinylogous amides Acetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - P-haloacetanilide - Haloacetanilide - Acetanilide - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - N-acetylarylamine - Benzoic acid - Anilide - N-arylamide - Benzoyl - Fluorobenzene - Halobenzene - Aryl halide - Aryl fluoride - Vinylogous amide - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organofluoride - Organonitrogen 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: 197.160 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 197.049 Da
• Monoisotopic Mass: 197.049 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 244.000
• 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