3-methyl-5-nitropyridine

• ChemBase ID: 87606
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: n1cc(cc(c1)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1cc(C)cnc1
• InChI: InChI=1S/C6H6N2O2/c1-5-2-6(8(9)10)4-7-3-5/h2-4H,1H3
• InChIKey: OQWXZZCTJZOSGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-nitropyridine
• IUPAC Traditional name: 3-methyl-5-nitropyridine
• Synonyms: 3-Methyl-5-nitropyridine 96%; 5-Nitro-3-picoline; 3-Methyl-5-nitropyridine; 3-METHYL-5-NITROPYRIDINE; 5-硝基-3-甲基吡啶; 3-甲基-5-硝基吡啶

Database IDs

• CAS Number: 6960-20-9
• MDL Number: MFCD04114214
• PubChem SID: 162074646
• PubChem CID: 250373

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2089747
• LogD (pH = 7.4): 1.2089789
• Log P: 1.208979
• Molar Refractivity: 35.2628 cm^3
• Polarizability: 13.107047 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93°C; 94-98°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38; 22-41-43-52
• Safety Statements: 26-36/37; 26-36/37-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H317-H318; H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310; P280-P305 + P351 + P338

Product Information

• Purity: ≥96.0%; ≥96.0% (GC); 97%; 98%
• Empirical Formula (Hill Notation): C6H6N2O2

DETAILS

Sigma Aldrich - 690996

Packaging
1 g in poly bottle