2,6-dimethyl-3-nitropyridine

• ChemBase ID: 69386
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(c(ccc(n1)C)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1C)C
• InChI: InChI=1S/C7H8N2O2/c1-5-3-4-7(9(10)11)6(2)8-5/h3-4H,1-2H3
• InChIKey: AETHUDGJSSKZKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-3-nitropyridine
• IUPAC Traditional name: 2,6-dimethyl-3-nitropyridine
• Synonyms: 3-Nitro-2,6-lutidine; 2,6-Dimethyl-3-nitropyridine; 3-Nitro-2,6-lutidine; 2,6-二甲基-3-硝基吡啶

Database IDs

• CAS Number: 15513-52-7
• EC Number: 239-543-5
• MDL Number: MFCD00023503
• PubChem SID: 24877900; 162035112
• PubChem CID: 84958

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.95811963
• LogD (pH = 7.4): 0.95829564
• Log P: 0.9582979
• Molar Refractivity: 39.4046 cm^3
• Polarizability: 14.861815 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-31 °C(lit.); 26-31°C
• Flash Point: 37 °C; 37°C; 98.6 °F

Safety Information

• Storage Warning: Highly Flammable/Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H228-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 3

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H8N2O2

DETAILS

Sigma Aldrich - 532622

Packaging
25 g in glass bottle