6-methoxypyridine-2-carbaldehyde

• ChemBase ID: 89549
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: n1c(cccc1C=O)OC
• Canonical SMILES: COc1cccc(n1)C=O
• InChI: InChI=1S/C7H7NO2/c1-10-7-4-2-3-6(5-9)8-7/h2-5H,1H3
• InChIKey: YDNWTNODZDSPNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxypyridine-2-carbaldehyde
• IUPAC Traditional name: 6-methoxypyridine-2-carbaldehyde
• Synonyms: 6-Methoxypicolinaldehyde; 2-Formyl-6-methoxypyridine; 6-Methoxypicolinaldehyde; 6-Methoxypyridine-2-carboxaldehyde; 6-Methoxypyridine-2-carbaldehyde; 6-Methoxy-2-pyridinecarboxaldehyde; 6-METHOXY-2-PYRIDINECARBOXALDEHYDE; 2-甲酰基-6-甲氧基吡啶; 6-甲氧基吡啶-2-甲醛; 6-甲氧基-2-吡啶甲醛

Database IDs

• CAS Number: 54221-96-4
• MDL Number: MFCD05664030
• PubChem SID: 162076426; 24884611
• PubChem CID: 12325392

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5793704
• LogD (pH = 7.4): 1.5794047
• Log P: 1.5794051
• Molar Refractivity: 36.8766 cm^3
• Polarizability: 13.866953 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103-104 °C/20 mmHg; 103-104°C/20mm
• Flash Point: 177.8 °F; 81 °C; 81°C
• Density: 1.14; 1.140 g/mL at 25 °C
• Refractive Index: n20/D 1.532

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H334-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C7H7NO2

DETAILS

Sigma Aldrich - 662933

Application
Synthesis of the corresponding α-pyridoin via treatment with NaCN.1
Packaging
1, 5 g in glass bottle