Atomfair 3-Pyridinecarbonitrile 3-cyanopyridine, Nicotinonitrile C6H4N2 CAS 100-54-9

Description

3-Pyridinecarbonitrile (CAS No. 100-54-9), also known as 3-cyanopyridine or nicotinonitrile, is a high-purity organic compound with the molecular formula C₆H₄N₂. This versatile nitrile derivative features a pyridine ring substituted with a cyano group at the 3-position, making it a valuable intermediate in pharmaceutical, agrochemical, and specialty chemical synthesis. Our product is rigorously tested to ensure ≥98% purity (HPLC) and is supplied as a white to off-white crystalline powder with excellent solubility in common organic solvents such as ethanol, methanol, and dimethyl sulfoxide (DMSO). Ideal for research and industrial applications, each batch is accompanied by comprehensive analytical documentation including ¹H NMR, HPLC chromatograms, and mass spectrometry data. Packaged under inert gas in amber glass bottles to ensure stability, this compound is suitable for use in heterocyclic chemistry, medicinal chemistry research, and as a precursor for vitamin B₃ (niacin) derivatives.

Properties

• CAS Number: 100-54-9
• Complexity: 111
• IUPAC Name: pyridine-3-carbonitrile
• InChI: InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
• InChI Key: GZPHSAQLYPIAIN-UHFFFAOYSA-N
• LogP: log Kow = 0.36
• Exact Mass: 104.037448136
• Molecular Formula: C6H4N2
• Molecular Weight: 104.11
• SMILES: C1=CC(=CN=C1)C#N
• Topological: 36.7
• Monoisotopic Mass: 104.037448136
• Physical Description: Other Solid
• Color/Form: NEEDLES FROM PETROLEUM ETHER
• Boiling Point: 206.9 °C
• Melting Point: 51 °C
• Flash Point: 87 °C
• Solubility: Soluble in hot petroleum ether
• Density: 1.1590 @ 25 °C
• Vapor Pressure: 0.29 [mmHg]
• Henry’s Law Constant: Henry’s Law constant = 2.74X10-7 atm-cu m/mole @ 25 °C
• Dissociation Constants: pKa = 1.39 at 24 °C
• Synonyms: 3-cyanopyridine, Nicotinonitrile, 100-54-9, 3-PYRIDINECARBONITRILE, Nicotinic acid nitrile, 3-Pyridinenitrile, 3-Pyridylcarbonitrile, 3-Azabenzonitrile, 3-Cyjanopirydyna, Nitryl kwasu nikotynowego, 3-Cyjanopirydyna [Polish], NSC 17558, HSDB 5335, 3-Pyridinecarboxylic acid, nitrile, Nitryl kwasu nikotynowego [Polish], EINECS 202-863-0, BRN 0107711, DTXSID1026665, CHEBI:86556, AI3-15766, NSC-17558, X64V0K6260, DTXCID606665, EC 202-863-0, 5-22-02-00115 (Beilstein Handbook Reference), 3-PYRIDINECARBONITRILE [HSDB], 3Cyjanopirydyna, 3Azabenzonitrile, 3Pyridinenitrile, 3Pyridinecarbonitrile, CYANOPYRIDINE, 3-, 3Pyridinecarboxylic acid, nitrile, 202-863-0, inchi=1/c6h4n2/c7-4-6-2-1-3-8-5-6/h1-3,5, pyridine-3-carbonitrile, Pyridine, 3-cyano-, MFCD00006372, CAS-100-54-9, UNII-X64V0K6260, 3-cyano pyridine, 3-Pyridyl cyanide, PncA Inhibitor, 5, bmse000622, SCHEMBL28077, SCHEMBL28776, Nicotinamidase Inhibitor, 23, 3-Pyridinecarbonitrile, 98%, SCHEMBL127560, SCHEMBL328741, SCHEMBL386834, CHEMBL3181972, SCHEMBL15987412, BDBM92856, NSC17558, Tox21_201669, Tox21_300354, BBL037217, SBB007554, STK046164, AKOS000119616, 3-Pyridinecarbonitrile; Nicotinonitrile, AC-2424, FG-0468, SB52234, NCGC00248004-01, NCGC00248004-02, NCGC00254450-01, NCGC00259218-01, DB-023674, CS-0003918, NS00008250, ST45054138, EN300-18318, P19604, AC-907/25014098, Q18730591, Z57899719, F2108-0102, 6C16C9E3-90DC-4565-9F55-F6CC5D13CC33

Application

3-Pyridinecarbonitrile serves as a key synthetic intermediate in the production of pharmaceuticals, particularly for antihypertensive and antitubercular agents. In agrochemical research, it’s utilized as a building block for pyridine-based pesticides and herbicides. The compound also finds application in material science as a precursor for conductive polymers and coordination complexes with transition metals. Researchers value its reactivity in nucleophilic substitution reactions and as a starting material for the synthesis of nicotinamide derivatives.

Safety and Hazards

GHS Hazard Statements

• H302: Harmful if swallowed [Warning Acute toxicity, oral]
• H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H371: May cause damage to organs [Warning Specific target organ toxicity, single exposure]
• H373: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

Precautionary Statements

• P260, P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P308+P316, P319, P330, P337+P317, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Skin Irrit. 2 (60%)
• Eye Dam. 1 (42.4%)
• Eye Irrit. 2A (57.6%)
• STOT SE 3 (54.1%)

If you are interested or have any questions, please contact us at support@atomfair.com

Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.