2-propoxypyridine-3-carbaldehyde

• ChemBase ID: 297423
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: CCCOc1c(cccn1)C=O
• Canonical SMILES: CCCOc1ncccc1C=O
• InChI: InChI=1S/C9H11NO2/c1-2-6-12-9-8(7-11)4-3-5-10-9/h3-5,7H,2,6H2,1H3
• InChIKey: CBTKKULPWZVYOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propoxypyridine-3-carbaldehyde
• IUPAC Traditional name: 2-propoxypyridine-3-carbaldehyde
• Synonyms: 2-n-Propoxynicotinaldehyde; 2-n-Propoxypyridine-3-carboxaldehyde; 2-PROPOXY-PYRIDINE-3-CARBALDEHYDE; 2-正丙氧基吡啶-3-甲醛

Database IDs

• CAS Number: 885278-12-6; 865278-12-2
• MDL Number: MFCD06804561
• PubChem SID: 180682954
• PubChem CID: 42553137

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7840868
• LogD (pH = 7.4): 1.784191
• Log P: 1.7841923
• Molar Refractivity: 46.5344 cm^3
• Polarizability: 17.535305 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%