5-Fluoro-2-pyrrolidinobenzoic Acid - ≥95% , CAS No.1096304-38-9

CAS: 1096304-38-9 Cat. No.: F691667 Molecular Weight: 209.22 PubChem CID: 43312943

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CCN(C1)C2=C(C=C(C=C2)F)C(=O)O
• IUPAC Name: 5-fluoro-2-pyrrolidin-1-ylbenzoic acid
• InChIKey: QKGQROQKQSTVAK-UHFFFAOYSA-N
• INCHI: 1S/C11H12FNO2/c12-8-3-4-10(9(7-8)11(14)15)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
• Isomeric SMILES: C1CCN(C1)C2=C(C=C(C=C2)F)C(=O)O
• PubChem CID: 43312943
• Molecular Weight: 209.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: 3-halobenzoic acids Aminobenzoic acids Halobenzoic acids Benzoic acids Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Fluorobenzenes Aryl fluorides Vinylogous amides Pyrroles Amino acids Carboxylic acids Azacyclic compounds Organic oxides Organofluorides Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Aminobenzoic acid - Aminobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - Aniline or substituted anilines - Benzoyl - Dialkylarylamine - Halobenzene - Fluorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Vinylogous amide - Pyrrole - Amino acid or derivatives - Tertiary amine - Amino acid - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organohalogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 209.220 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 209.085 Da
• Monoisotopic Mass: 209.085 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 241.000
• 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