4-methylpyridine-2-carbonitrile

• ChemBase ID: 68605
• Molecular Formular: C7H6N2
• Molecular Mass: 118.13594
• Monoisotopic Mass: 118.0530982
• SMILES: c1(cc(ccn1)C)C#N
• Canonical SMILES: Cc1cc(ncc1)C#N
• InChI: InChI=1S/C7H6N2/c1-6-2-3-9-7(4-6)5-8/h2-4H,1H3
• InChIKey: LQAWSWUFSHYCHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyridine-2-carbonitrile
• IUPAC Traditional name: 4-methylpyridine-2-carbonitrile
• Synonyms: 2-Cyano-4-picoline; 2-Cyano-4-methylpyridine; 2-Cyano-4-methylpyridine; 2-Cyano-4-methylpyridine; 4-Methylpicolinonitrile; 4-Methylpyridine-2-carbonitrile 97%; 4-Methyl-2-cyanopyridine; 4-Methyl-2-pyridinecarbonitrile; 4-Methylpicolinonitrile; 4-methylpyridine-2-carbonitrile; 2-氰-4-甲基吡啶; 4-甲基-2-氰基吡啶; 2-氰基-4-甲基吡啶

Database IDs

• CAS Number: 1620-76-4
• MDL Number: MFCD00128868
• Beilstein Number: 110753
• PubChem SID: 24885166; 162034335
• PubChem CID: 88739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.510861
• LogD (pH = 7.4): 1.5109403
• Log P: 1.5109413
• Molar Refractivity: 34.2919 cm^3
• Polarizability: 13.028185 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-87 °C; 83-87°C; 85-88°C
• Boiling Point: 145-148°C/38mm
• Hydrophobicity(logP): 0.972

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36; 22-37/38-41
• Safety Statements: 26-36; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335; H302-H319
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P280F-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6N2

DETAILS

Sigma Aldrich - 673463

Packaging
1, 5 g in glass bottle