5-methylpyridine-3-carbonitrile

• ChemBase ID: 76861
• Molecular Formular: C7H6N2
• Molecular Mass: 118.13594
• Monoisotopic Mass: 118.0530982
• SMILES: n1cc(cc(c1)C)C#N
• Canonical SMILES: Cc1cc(cnc1)C#N
• InChI: InChI=1S/C7H6N2/c1-6-2-7(3-8)5-9-4-6/h2,4-5H,1H3
• InChIKey: VDWQWOXVBXURMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 42885-14-3
• EC Number: 255-988-8
• MDL Number: MFCD00673151
• Beilstein Number: 111258
• PubChem SID: 162041763; 24884556
• PubChem CID: 637838

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1249957
• LogD (pH = 7.4): 1.1250898
• Log P: 1.125091
• Molar Refractivity: 34.6639 cm^3
• Polarizability: 13.0247 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C; 82-85°C; 83-87 °C; 83-87°C
• Hydrophobicity(logP): 0.772

Safety Information

• Storage Warning: Toxic/Harmful
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/38; 22-37/38-41
• Safety Statements: 26-36/37; 26-36/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335; H302-H315-H319
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P280H-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%; 97%; 98+%
• Empirical Formula (Hill Notation): C7H6N2

DETAILS

Sigma Aldrich - 661929

Packaging
1 g in glass bottle
250 mg in glass bottle