6-methyl-4-nitropyridine-2-carbonitrile

• ChemBase ID: 90436
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: [N+](=O)(c1cc(nc(c1)C#N)C)[O-]
• Canonical SMILES: N#Cc1nc(C)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H5N3O2/c1-5-2-7(10(11)12)3-6(4-8)9-5/h2-3H,1H3
• InChIKey: VITXYPUCOQUWPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-nitropyridine-2-carbonitrile
• IUPAC Traditional name: 6-methyl-4-nitropyridine-2-carbonitrile
• Synonyms: 6-Methyl-4-nitropyridine-2-carbonitrile 97%; 6-Methyl-4-nitropicolinonitrile; 2-Cyano-6-methyl-4-nitropyridine; 6-Methyl-4-nitropyridine-2-carbonitrile; 2-氰基-6-甲基-4-硝基吡啶; 6-甲基-4-硝基-2-氰基吡啶

Database IDs

• CAS Number: 30235-12-2
• MDL Number: MFCD09839154
• PubChem SID: 162077244
• PubChem CID: 11378672

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0688742
• LogD (pH = 7.4): 1.0688742
• Log P: 1.0688742
• Molar Refractivity: 41.1669 cm^3
• Polarizability: 14.977158 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-79 °C; 74-79°C

Safety Information

• Storage Warning: Toxic/Store under Nitrogen
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41
• Safety Statements: 26-39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H5N3O2

DETAILS

Sigma Aldrich - 686743

Packaging
1, 5 g in glass bottle