4-methylpyridine-3-carbonitrile

• ChemBase ID: 13671
• Molecular Formular: C7H6N2
• Molecular Mass: 118.13594
• Monoisotopic Mass: 118.0530982
• SMILES: c1c(c(ccn1)C)C#N
• Canonical SMILES: N#Cc1cnccc1C
• InChI: InChI=1S/C7H6N2/c1-6-2-3-9-5-7(6)4-8/h2-3,5H,1H3
• InChIKey: XLAPHZHNODDMDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 4-methylpyridine-3-carbonitrile
• Synonyms: 3-Cyano-4-methylpyridine; 4-Methylnicotinonitrile; 3-Cyano-4-picoline; 4-Methylnicotinonitrile; 3-Cyano-4-methylpyridine; 3-Cyano-4-methylpyridine; 4-Methyl-nicotinonitrile; 3-氰基-4-甲基吡啶

Database IDs

• CAS Number: 5444-01-9; 5444/1/9
• MDL Number: MFCD00234272
• Beilstein Number: 112016
• PubChem SID: 160976978
• PubChem CID: 227806

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1248101
• LogD (pH = 7.4): 1.1250874
• Log P: 1.125091
• Molar Refractivity: 34.6639 cm^3
• Polarizability: 13.0237055 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-44°C; 41-44°C
• Boiling Point: 108-111°C/20mm; 108-111°C/20mm

Safety Information

• Storage Warning: Harmful/Keep Cold; IRRITANT, KEEP COLD
• European Hazard Symbols: X
• Risk Statements: 22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%; 98%