2-methoxypyridine-3-carbaldehyde

• ChemBase ID: 23702
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: c1cnc(c(c1)C=O)OC
• Canonical SMILES: COc1ncccc1C=O
• InChI: InChI=1S/C7H7NO2/c1-10-7-6(5-9)3-2-4-8-7/h2-5H,1H3
• InChIKey: PIFFMIDNNWOQLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxypyridine-3-carbaldehyde
• IUPAC Traditional name: 2-methoxypyridine-3-carbaldehyde
• Synonyms: 2-Methoxynicotinaldehyde; 2-Methoxypyridine-3-carboxaldehyde; 2-Methoxypyridine-3-carbaldehyde; 2-methoxynicotinaldehyde; 2-Methoxy-pyridine-3-carbaldehyde; 2-Methoxy-3-pyridinecarboxaldehyde; 2-甲氧基吡啶-3-甲醛; 2-甲氧基-3-吡啶醛

Database IDs

• CAS Number: 71255-09-9
• MDL Number: MFCD04115112
• PubChem SID: 24882481; 160987009
• PubChem CID: 12533391

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9047474
• LogD (pH = 7.4): 0.90486056
• Log P: 0.904862
• Molar Refractivity: 37.2618 cm^3
• Polarizability: 13.864085 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 200-201 °C(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 1.161 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5500(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 41-43
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H335; H317-H318
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• 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 - 632139

Packaging
1, 5 g in glass bottle