(2-cyanopyridin-3-yl)methyl acetate

• ChemBase ID: 299953
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: CC(=O)OCc1cccnc1C#N
• Canonical SMILES: CC(=O)OCc1cccnc1C#N
• InChI: InChI=1S/C9H8N2O2/c1-7(12)13-6-8-3-2-4-11-9(8)5-10/h2-4H,6H2,1H3
• InChIKey: HFTYCPJXTBOSFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-cyanopyridin-3-yl)methyl acetate
• IUPAC Traditional name: (2-cyanopyridin-3-yl)methyl acetate
• Synonyms: 3-(Acetoxymethyl)pyridine-2-carbonitrile; (2-Cyano-3-pyridyl)methyl acetate; 3-Acetoxymethyl-2-cyanopyridine

Database IDs

• CAS Number: 131747-36-9
• MDL Number: MFCD09030108
• PubChem SID: 180685484
• PubChem CID: 14761439

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6712888
• LogD (pH = 7.4): 0.67129546
• Log P: 0.6712955
• Molar Refractivity: 45.2181 cm^3
• Polarizability: 17.576536 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 97%