3-Amino-5-fluorobenzoic acid - ≥97% , CAS No.786616-54-4

CAS: 786616-54-4 Cat. No.: A768851 Molecular Weight: 155.13 EC Number: 866-881-6 PubChem CID: 17915148

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C=C1N)F)C(=O)O
• IUPAC Name: 3-amino-5-fluorobenzoic acid
• InChIKey: RYLBYCHERDTVAY-UHFFFAOYSA-N
• INCHI: 1S/C7H6FNO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,9H2,(H,10,11)
• Isomeric SMILES: C1=C(C=C(C=C1N)F)C(=O)O
• PubChem CID: 17915148
• Molecular Weight: 155.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: Halobenzoic acids 3-halobenzoic acids Benzoic acids Benzoyl derivatives Aniline and substituted anilines Fluorobenzenes Aryl fluorides Amino acids Carboxylic acids Primary amines Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - Aniline or substituted anilines - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Amino acid - Amino acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic oxide - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
• 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: 155.130 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 155.038 Da
• Monoisotopic Mass: 155.038 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