3-Chloro-2-hydroxy-5-(trifluoromethyl)pyridine - ≥97% , CAS No.76041-71-9

CAS: 76041-71-9 Cat. No.: C189200 Molecular Weight: 197.55 EC Number: 625-371-1

GRADE & PURITY ≥97%

Synonyms

3-Chloro-2-hydroxy-5-(trifluoromethyl)pyridine | JJTYTWIYBRYXEI-UHFFFAOYSA-N | STL554724 | 3-Chloro-5-(trifluoromethyl) pyridin-2-ol | SCHEMBL1971207 | 3-Chloro-2-hydroxy-5-trifluoromethylpyridine | 3-Chloro-5-(trifluoromethyl)-2-pyridinol, 98% | AKOS0052

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-Chloro-2-hydroxy-5-(trifluoromethyl)pyridine | JJTYTWIYBRYXEI-UHFFFAOYSA-N | STL554724 | 3-Chloro-5-(trifluoromethyl) pyridin-2-ol | SCHEMBL1971207 | 3-Chloro-2-hydroxy-5-trifluoromethylpyridine | 3-Chloro-5-(trifluoromethyl)-2-pyridinol, 98% | AKOS0052

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488191261
• Canonical Smiles: C1=C(C(=O)NC=C1C(F)(F)F)Cl
• IUPAC Name: 3-chloro-5-(trifluoromethyl)-1H-pyridin-2-one
• InChIKey: AJPOOWWMZOPUCG-UHFFFAOYSA-N
• INCHI: 1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12)
• Isomeric SMILES: C1=C(C(=O)NC=C1C(F)(F)F)Cl
• WGK Germany: 3
• Molecular Weight: 197.55
• Reaxy-Rn: 7530099
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7530099&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinones
• Alternative Parents: Dihydropyridines Aryl chlorides Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridine - Pyridinone - Aryl chloride - Aryl halide - Heteroaromatic compound - Lactam - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinones. These are compounds containing a pyridine ring, which bears a ketone.
• 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): 159-161 °C
• Molecular Weight: 197.540 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 196.986 Da
• Monoisotopic Mass: 196.986 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 279.000
• 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