3-Cyclopropanecarbonyl-5-fluoropyridine - ≥98% , CAS No.1248370-09-3

CAS: 1248370-09-3 Cat. No.: C954318 Molecular Weight: 165.160 EC Number: 870-232-2

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CC1C(=O)C2=CC(=CN=C2)F
• IUPAC Name: cyclopropyl-(5-fluoropyridin-3-yl)methanone
• InChIKey: HKYVLAKNTKELJD-UHFFFAOYSA-N
• INCHI: 1S/C9H8FNO/c10-8-3-7(4-11-5-8)9(12)6-1-2-6/h3-6H,1-2H2
• Molecular Weight: 165.160

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Polyhalopyridines
• Alternative Parents: Aryl alkyl ketones Alpha-branched alpha,beta-unsaturated ketones Heteroaromatic compounds Enones Acryloyl compounds Vinyl fluorides Propargyl-type 1,3-dipolar organic compounds Fluoroalkenes Azacyclic compounds Aldimines Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polyhalopyridine - Aryl alkyl ketone - Aryl ketone - Alpha-branched alpha,beta-unsaturated-ketone - Heteroaromatic compound - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Azacycle - Fluoroalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl fluoride - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Imine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.
• 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: 165.160 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 165.059 Da
• Monoisotopic Mass: 165.059 Da
• Topological Polar Surface Area: 30.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 191.000
• 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