4-Amino-3-(trifluoromethyl)pyridine - ≥97% , CAS No.387824-61-5

CAS: 387824-61-5 Cat. No.: A170071 Molecular Weight: 162.11 EC Number: 636-786-2

GRADE & PURITY ≥97%

Synonyms

EN300-180303 | F13674 | 4-amino-3-trifluoromethylpyridine | DTXSID00382313 | SB52505 | 4-Pyridinamine, 3-(trifluoromethyl)- | AC-29124 | FS-1197 | BBL102781 | A824278 | 4-Amino-3-(trifluoromethyl)pyridine | STL556587 | 3-(trifluoromethyl)-4-pyridinamine |

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

EN300-180303 | F13674 | 4-amino-3-trifluoromethylpyridine | DTXSID00382313 | SB52505 | 4-Pyridinamine, 3-(trifluoromethyl)- | AC-29124 | FS-1197 | BBL102781 | A824278 | 4-Amino-3-(trifluoromethyl)pyridine | STL556587 | 3-(trifluoromethyl)-4-pyridinamine |

Specifications & Purity

≥97%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CN=CC(=C1N)C(F)(F)F
• IUPAC Name: 3-(trifluoromethyl)pyridin-4-amine
• InChIKey: DYAGVPKVELUYPJ-UHFFFAOYSA-N
• INCHI: 1S/C6H5F3N2/c7-6(8,9)4-3-11-2-1-5(4)10/h1-3H,(H2,10,11)
• Isomeric SMILES: C1=CN=CC(=C1N)C(F)(F)F
• WGK Germany: 3
• Molecular Weight: 162.11
• Reaxy-Rn: 21825278
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21825278&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Aminopyridines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminopyridines and derivatives
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyridine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.
• 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

• Melt Point(°C): 98-102°C
• Molecular Weight: 162.110 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 162.04 Da
• Monoisotopic Mass: 162.04 Da
• Topological Polar Surface Area: 38.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 134.000
• 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