Name: 3-Fluoro-5-(3-hydroxyprop-1-yn-1-yl)-picolinonitrile - ≥95% , CAS No.1246088-46-9
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Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Clase	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 Primary alcohols Organofluorides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aryl fluoride - Aryl halide - Pyridine - Heteroaromatic compound - Carbonitrile - Nitrile - Azacycle - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alcohol - Organic oxygen compound - Cyanide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Descripción	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
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

Estructura 3D

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Propiedades químicas y físicas

Peso molecular	176.150 g/mol
XLogP3	0.500
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	176.039 Da
Monoisotopic Mass	176.039 Da
Topological Polar Surface Area	56.900 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	282.000
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

Calculadoras de soluciones

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Reseñas

Sonrisas canónicas	C1=C(C=NC(=C1F)C#N)C#CCO
IUPAC Name	3-fluoro-5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonitrile
InChIKey	HPXMDUOFALQRHH-UHFFFAOYSA-N
INCHI	1S/C9H5FN2O/c10-8-4-7(2-1-3-13)6-12-9(8)5-11/h4,6,13H,3H2
Isómeros SMILES	C1=C(C=NC(=C1F)C#N)C#CCO
PubChem CID	49761585
Peso molecular	176.1

3-Fluoro-5-(3-hydroxyprop-1-yn-1-yl)-picolinonitrile - ≥95% , CAS No.1246088-46-9

Specifications