ethyl 2-(pyridin-3-yloxy)acetate

• ChemBase ID: 69023
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(COc1cnccc1)OCC
• Canonical SMILES: CCOC(=O)COc1cccnc1
• InChI: InChI=1S/C9H11NO3/c1-2-12-9(11)7-13-8-4-3-5-10-6-8/h3-6H,2,7H2,1H3
• InChIKey: XNRUOZBZALSKNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(pyridin-3-yloxy)acetate
• IUPAC Traditional name: ethyl 2-(pyridin-3-yloxy)acetate
• Synonyms: ethyl 2-(pyridin-3-yloxy)acetate; 3-Pyridyloxyacetic acid ethyl ester; Ethyl 3-pyridyloxyacetate; (Pyridin-3-yloxy)acetic acid ethyl ester; (Pyridin-3-yloxy)-acetic acid ethyl ester

Database IDs

• CAS Number: 18342-98-8
• MDL Number: MFCD00093962
• PubChem SID: 162034752
• PubChem CID: 4763754

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5134262
• LogD (pH = 7.4): 0.57768667
• Log P: 0.5785874
• Molar Refractivity: 45.9666 cm^3
• Polarizability: 18.267563 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.157
• Refractive Index: 1.506
• Hydrophobicity(logP): 1.212

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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: 95%; 95+%; 97%; 98%