6-methylpyridine-3-carbonitrile

• ChemBase ID: 61951
• Molecular Formular: C7H6N2
• Molecular Mass: 118.13594
• Monoisotopic Mass: 118.0530982
• SMILES: c1(ccc(cn1)C#N)C
• Canonical SMILES: N#Cc1ccc(nc1)C
• InChI: InChI=1S/C7H6N2/c1-6-2-3-7(4-8)5-9-6/h2-3,5H,1H3
• InChIKey: PBLOYQAQGYUPCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 6-methylpyridine-3-carbonitrile
• Synonyms: 2-Methylpyridine-5-carbonitrile; 6-Methylnicotinonitrile; 6-Methylpyridine-3-carbonitrile; 6-methylpyridine-3-carbonitrile; 5-Cyano-2-picoline; 5-Cyano-2-methylpyridine; 5-Cyano-2-methylpyridine; 6-Methylnicotinonitrile; 5-Cyano-2-picoline; 5-Cyano-2-methylpyridine; 5-氰基-2-甲基吡啶

Database IDs

• CAS Number: 3222-48-8
• MDL Number: MFCD00038042
• Beilstein Number: 111235
• PubChem SID: 162027690
• PubChem CID: 281995

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.74289006
• LogD (pH = 7.4): 0.7430379
• Log P: 0.7430397
• Molar Refractivity: 34.2142 cm^3
• Polarizability: 13.02452 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-85°C; 83-87 °C; 83-87°C
• Boiling Point: 216-217°C; 216-217°C
• Hydrophobicity(logP): 0.772

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Toxic (T); X
• German water hazard class: 1
• Risk Statements: 21/22-36/38; 25-41
• Safety Statements: 26-36/37; 26-39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318; H302-H312-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338; P280-P301 + P310-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C7H6N2

DETAILS

Sigma Aldrich - 735388

Packaging
1 g in glass bottle