4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase ID: 33493
• Molecular Formular: C8H6ClN3O
• Molecular Mass: 195.60574
• Monoisotopic Mass: 195.01993951
• SMILES: n1c(noc1CCl)c1ccncc1
• Canonical SMILES: ClCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C8H6ClN3O/c9-5-7-11-8(12-13-7)6-1-3-10-4-2-6/h1-4H,5H2
• InChIKey: TTYRVRZPJAJSGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC Traditional name: 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]pyridine
• Synonyms: 4-[5-(Chloromethyl)-1,2,4-oxadiazol-3-yl]pyridine; 4-(5-Chloromethyl-1,2,4-oxadiazol-3-yl)pyridine

Database IDs

• CAS Number: 50737-35-4
• MDL Number: MFCD09034189
• PubChem SID: 160996800
• PubChem CID: 23007999

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6998434
• LogD (pH = 7.4): 1.7003858
• Log P: 1.7003927
• Molar Refractivity: 59.1222 cm^3
• Polarizability: 18.53292 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

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-P501

Product Information

• Purity: 97%