3-Fluoro-5-(trifluoromethyl)picolinonitrile - ≥98% , CAS No.80194-71-4

CAS: 80194-71-4 Cat. No.: F195120 Molecular Weight: 190.1 EC Number: 888-335-6

GRADE & PURITY ≥98%

Synonyms

80194-71-4|3-fluoro-5-(trifluoromethyl)pyridine-2-carbonitrile|3-Fluoro-5-(trifluoromethyl)picolinonitrile|3-FLUORO-5-TRIFLUOROMETHYL-PYRIDINE-2-CARBONITRILE|MFCD11848039|2-Pyridinecarbonitrile, 3-fluoro-5-(trifluoromethyl)-|C7H2F4N2|SCHEMBL6033856|DTXSID

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

80194-71-4 | 3-fluoro-5-(trifluoromethyl)pyridine-2-carbonitrile | 3-Fluoro-5-(trifluoromethyl)picolinonitrile | 3-FLUORO-5-TRIFLUOROMETHYL-PYRIDINE-2-CARBONITRILE | MFCD11848039 | 2-Pyridinecarbonitrile, 3-fluoro-5-(trifluoromethyl)- | C7H2F4N2 | SCHEMBL6033856 | DTXSID

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488198259
• Canonical Smiles: C1=C(C=NC(=C1F)C#N)C(F)(F)F
• IUPAC Name: 3-fluoro-5-(trifluoromethyl)pyridine-2-carbonitrile
• InChIKey: APIYAXCKQVOAAR-UHFFFAOYSA-N
• INCHI: 1S/C7H2F4N2/c8-5-1-4(7(9,10)11)3-13-6(5)2-12/h1,3H
• Isomeric SMILES: C1=C(C=NC(=C1F)C#N)C(F)(F)F
• Molecular Weight: 190.1
• Reaxy-Rn: 13413278
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13413278&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Aryl fluorides Heteroaromatic compounds Nitriles Azacyclic compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl fluoride - Aryl halide - Pyridine - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Cyanide - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five 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: 190.100 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 190.015 Da
• Monoisotopic Mass: 190.015 Da
• Topological Polar Surface Area: 36.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 228.000
• 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