5-Fluoro-1H-indole-4-carboxylic acid - ≥97% , CAS No.908600-70-4

CAS: 908600-70-4 Cat. No.: F692764 Molecular Weight: 179.15 PubChem CID: 11672766

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C2=C1NC=C2)C(=O)O)F
• IUPAC Name: 5-fluoro-1H-indole-4-carboxylic acid
• InChIKey: WAEMHSZWSHYBDH-UHFFFAOYSA-N
• INCHI: 1S/C9H6FNO2/c10-6-1-2-7-5(3-4-11-7)8(6)9(12)13/h1-4,11H,(H,12,13)
• Isomeric SMILES: C1=CC(=C(C2=C1NC=C2)C(=O)O)F
• PubChem CID: 11672766
• Molecular Weight: 179.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids
• Alternative Parents: Halobenzoic acids 2-halobenzoic acids Indoles 1-carboxy-2-haloaromatic compounds Aryl fluorides Vinylogous halides Pyrroles Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Indole - 1-carboxy-2-haloaromatic compound - Benzenoid - Aryl fluoride - Aryl halide - Heteroaromatic compound - Vinylogous halide - Pyrrole - Azacycle - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxylic acids. These are compounds containing a carboxylic acid group linked to an indole.
• 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: 179.150 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 179.038 Da
• Monoisotopic Mass: 179.038 Da
• Topological Polar Surface Area: 53.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 222.000
• 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