6-(4-methoxyphenyl)pyridine-2-carbaldehyde

• ChemBase ID: 144589
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: COc1ccc(cc1)c1cccc(n1)C=O
• Canonical SMILES: COc1ccc(cc1)c1cccc(n1)C=O
• InChI: InChI=1S/C13H11NO2/c1-16-12-7-5-10(6-8-12)13-4-2-3-11(9-15)14-13/h2-9H,1H3
• InChIKey: JLUDQJVIZSPJFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxyphenyl)pyridine-2-carbaldehyde
• IUPAC Traditional name: 6-(4-methoxyphenyl)pyridine-2-carbaldehyde
• Synonyms: 6-(4-Methoxyphenyl)pyridine-2-carbaldehyde; 6-(4-Methoxyphenyl)-2-pyridinecarboxaldehyde; 6-(4-METHOXYPHENYL)PYRIDINE-2-CARBALDEHYDE; 6-(4-甲氧基苯基)-2-吡啶甲醛; 6-(4-甲氧基苯基)吡啶-2-醛

Database IDs

• CAS Number: 502925-47-5
• MDL Number: MFCD06410025
• PubChem SID: 162238801; 24884123
• PubChem CID: 16217969

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0167315
• LogD (pH = 7.4): 3.018007
• Log P: 3.0180233
• Molar Refractivity: 61.3273 cm^3
• Polarizability: 24.819632 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-85 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C13H11NO2

DETAILS

Sigma Aldrich - 655783

Packaging
1, 5 g in glass bottle