2-methoxypyridine

• ChemBase ID: 76853
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: n1c(cccc1)OC
• Canonical SMILES: COc1ccccn1
• InChI: InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3
• InChIKey: IWTFOFMTUOBLHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxypyridine
• IUPAC Traditional name: 2-methoxypyridine
• Synonyms: 2-Methoxypyridine; 2-methoxypyridine; Methyl pyridin-2-yl ether; 2-Methoxypyridine 99%; Methyl 2-pyridyl ether; 2-甲氧基吡啶

Database IDs

• CAS Number: 1628-89-3
• EC Number: 216-623-8
• MDL Number: MFCD00006262
• Beilstein Number: 108189
• PubChem SID: 24896743; 162041755
• PubChem CID: 74201

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1911516
• LogD (pH = 7.4): 1.1923444
• Log P: 1.1923597
• Molar Refractivity: 30.6778 cm^3
• Polarizability: 11.948264 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142 °C(lit.); 142-143°C; 142-143°C
• Flash Point: 32 °C; 32°C; 32°C(89°F); 89.6 °F
• Density: 1.038 g/mL at 25 °C(lit.); 1.046; 1.049
• Refractive Index: 1.5040; n20/D 1.503; n20/D 1.503(lit.)

Safety Information

• Storage Warning: Flammable/Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥98.0% (GC); 97%; 98%; 99%
• Grade: purum
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C6H7NO

DETAILS

Sigma Aldrich - M25406

Packaging
25, 100 g in glass bottle

REFERENCES

• Can be metallated at the 3-position with LDA at -70^o: J. Org. Chem., 53, 1367 (1988). With the unimetal superbase complex formed from 2 mol of n-BuLi and I mol of 2-(Dimethylamino)ethanol, B23616, in hexane, products are obtained resulting from apparent metallation at the 6-position. A radical mechanism, rather than a true 6-metallation, has been proposed for this reaction: J. Chem. Soc., Perkin 1, 3071 (1997). Analogous results have been reported with 2-chloropyridine: Org. Lett., 2, 803 (2000).