2-{3-nitro-6-[2-(trimethylsilyl)ethoxy]pyridin-2-yl}acetonitrile

• ChemBase ID: 147787
• Molecular Formular: C12H17N3O3Si
• Molecular Mass: 279.36718
• Monoisotopic Mass: 279.10391795
• SMILES: C[Si](C)(C)CCOc1ccc(c(n1)CC#N)[N+](=O)[O-]
• Canonical SMILES: N#CCc1nc(OCC[Si](C)(C)C)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H17N3O3Si/c1-19(2,3)9-8-18-12-5-4-11(15(16)17)10(14-12)6-7-13/h4-5H,6,8-9H2,1-3H3
• InChIKey: ZELXOZMZOFEIFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-nitro-6-[2-(trimethylsilyl)ethoxy]pyridin-2-yl}acetonitrile
• IUPAC Traditional name: 2-{3-nitro-6-[2-(trimethylsilyl)ethoxy]pyridin-2-yl}acetonitrile
• Synonyms: 3-Nitro-6-[2-(trimethylsilyl)ethoxy]pyridine-2-acetonitrile; 3-硝基-6-[2-(三甲基甲硅烷基)乙氧基]吡啶-2-乙腈

Database IDs

• CAS Number: 361456-00-0
• MDL Number: MFCD12546055
• PubChem SID: 162241970
• PubChem CID: 71311304

CALCULATED PROPERTIES

• Acid pKa: 9.622667
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8437674
• LogD (pH = 7.4): 2.841213
• Log P: 2.8438
• Molar Refractivity: 68.348 cm^3
• Polarizability: 27.700844 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-78 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-41
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318
• GHS Precautionary statements: 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): C12H17N3O3Si

DETAILS

Sigma Aldrich - 707236

Packaging
1 g in glass bottle