3-Fluoro-4-(pyridin-4-yl)benzoic acid - ≥98% , CAS No.1214359-83-7

CAS: 1214359-83-7 Cat. No.: F974449 Molecular Weight: 217.19 EC Number: 984-838-0 PubChem CID: 46315553

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C(=O)O)F)C2=CC=NC=C2
• IUPAC Name: 3-fluoro-4-pyridin-4-ylbenzoic acid
• InChIKey: VAHXOHHQHVUNQS-UHFFFAOYSA-N
• INCHI: 1S/C12H8FNO2/c13-11-7-9(12(15)16)1-2-10(11)8-3-5-14-6-4-8/h1-7H,(H,15,16)
• Isomeric SMILES: C1=CC(=C(C=C1C(=O)O)F)C2=CC=NC=C2
• PubChem CID: 46315553
• Molecular Weight: 217.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Halobenzoic acids 3-halobenzoic acids Benzoic acids Benzoyl derivatives Fluorobenzenes Aryl fluorides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyridine - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Halobenzene - Fluorobenzene - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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: 217.200 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 217.054 Da
• Monoisotopic Mass: 217.054 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 253.000
• 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