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2-Hydroxy-4-methyl-6-(trifluoromethyl)nicotinonitrile - 98%, high purity , CAS No.116548-08-4
Discover 2-Hydroxy-4-methyl-6-(trifluoromethyl)nicotinonitrile by Aladdin Scientific in 98% for only $2,775.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
116548-08-4 | 2-Hydroxy-4-methyl-6-(trifluoromethyl)nicotinonitrile | 4-methyl-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile | 4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile | 2-HYDROXY-4-METHYL-6-TRIFLUOROMETHYL-NICOTINNITRILE | EC-00
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyridines and derivatives
Subclass
3-pyridinecarbonitriles
Intermediate Tree Nodes
Not available
Direct Parent
3-pyridinecarbonitriles
Alternative Parents
Pyridinones Methylpyridines Dihydropyridines Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
3-pyridinecarbonitrile - Dihydropyridine - Methylpyridine - Pyridinone - Hydropyridine - Heteroaromatic compound - Lactam - Carbonitrile - Nitrile - Azacycle - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - 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 3-pyridinecarbonitriles. These are organic compounds containing a pyridine ring substituted at the 3-position by a carbonitrile group.
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.
Names and Identifiers
IUPAC Name
4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile
INCHI
InChI=1S/C8H5F3N2O/c1-4-2-6(8(9,10)11)13-7(14)5(4)3-12/h2H,1H3,(H,13,14)
InChIKey
KJPCSAVVWNUZOG-UHFFFAOYSA-N
Smiles
CC1=C(C(=O)NC(=C1)C(F)(F)F)C#N
Isomeric SMILES
CC1=C(C(=O)NC(=C1)C(F)(F)F)C#N
Molecular Weight
202.1
Reaxy-Rn
6401868
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6401868&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
202.130 g/mol
XLogP3
0.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
0
Exact Mass
202.035 Da
Monoisotopic Mass
202.035 Da
Topological Polar Surface Area
52.900 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
395.000
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
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