methyl pyridine-4-carboxylate

• ChemBase ID: 69824
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: C(=O)(c1ccncc1)OC
• Canonical SMILES: COC(=O)c1ccncc1
• InChI: InChI=1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3
• InChIKey: OLXYLDUSSBULGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl pyridine-4-carboxylate
• IUPAC Traditional name: I-nicotinic acid, methyl ester
• Synonyms: Methyl isonicotinate; 4-Pyridinecarboxylic Acid Methyl Ester; 4-Carbomethoxypyridine; 4-Methoxycarbonylpyridine; Methyl 4-Pyridinecarboxylate; NSC 18257; Methyl isonicotinate; Methyl pyridine-4-carboxylate; Isonicotinic acid methyl ester; methyl pyridine-4-carboxylate; 异烟酸甲酯

Database IDs

• CAS Number: 2459-09-8
• EC Number: 219-456-8; 219-546-8
• MDL Number: MFCD00006427
• Beilstein Number: 114618
• PubChem SID: 24896816; 162035549
• PubChem CID: 227085

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7556813
• LogD (pH = 7.4): 0.75900775
• Log P: 0.75905037
• Molar Refractivity: 35.9264 cm^3
• Polarizability: 13.865979 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 7 - 9°C; 8-8.5 °C(lit.); 8-8.5°C
• Boiling Point: 207-209 °C(lit.); 207-209°C
• Flash Point: 179.6 °F; 82 °C; 82°C(180°F)
• Density: 1.016; 1.161 g/mL at 25 °C(lit.)
• Refractive Index: 1.5135; n20/D 1.512(lit.); n20/D 1.514
• Hydrophobicity(logP): 0.767

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 36/37/38
• Safety Statements: 26; 26-36
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319-H227
• GHS Precautionary statements: P261-P305 + P351 + P338; P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ~98%; ≥97.0% (GC); 95%; 95+%; 98%
• Grade: technical
• Empirical Formula (Hill Notation): C7H7NO2

DETAILS

MP Biomedicals - 02151660

Purity: ~98%

Sigma Aldrich - M52950

Packaging
100 g in glass bottle

Sigma Aldrich - 58990

Caution
may discolor to brown on storage

Toronto Research Chemicals - M323340

Methyl Isonicotinate induces increased walking and take-off behaviour in western flower thrips, Frankliniella occidentalis.

REFERENCES

• Frey, J., et al.: Biocontrol Sci. Technol., 4, 177 (1994)
• Davidson, M., et al.: J. Economic Entomol., 102, 1468 (1994)