Taxonomic Classification

Taxonomy Tree

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	Heteroaromatic compounds Nitriles Azacyclic compounds Primary alcohols Hydrocarbon derivatives Aromatic alcohols
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Pyridine - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Cyanide - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - 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
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

3D Structure

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

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

Analytical Chart:

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2 results found

Lot Number	Certificate Type	Date	Item
J2423456	Certificate of Analysis	Apr 28, 2024	H350355
J2423458	Certificate of Analysis	Apr 28, 2024	H350355

Chemical and Physical Properties

Refractive Index	n20D1.58 (Predicted)
Boil Point(°C)	~310.5° C at 760 mmHg (Predicted)
Melt Point(°C)	79.07° C (Predicted)
Molecular Weight	134.140 g/mol
XLogP3	-0.400
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	134.048 Da
Monoisotopic Mass	134.048 Da
Topological Polar Surface Area	56.900 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	149.000
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

Solution Calculators

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Reviews

Canonical Smiles	C1=CC(=NC(=C1)C#N)CO
IUPAC Name	6-(hydroxymethyl)pyridine-2-carbonitrile
InChIKey	VNXYECKZHAPGDI-UHFFFAOYSA-N
INCHI	1S/C7H6N2O/c8-4-6-2-1-3-7(5-10)9-6/h1-3,10H,5H2
Isomeric SMILES	C1=CC(=NC(=C1)C#N)CO
Molecular Weight	134.14
Reaxy-Rn	4244250
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4244250&ln=

6-(Hydroxymethyl)-2-pyridinecarbonitrile - ≥97% , CAS No.50501-38-7

Specifications