3-(3-ethyl-1,2,4-oxadiazol-5-yl)benzonitrile

• ChemBase ID: 299647
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: CCc1nc(on1)c1cccc(c1)C#N
• Canonical SMILES: CCc1noc(n1)c1cccc(c1)C#N
• InChI: InChI=1S/C11H9N3O/c1-2-10-13-11(15-14-10)9-5-3-4-8(6-9)7-12/h3-6H,2H2,1H3
• InChIKey: BKYHUDXYMVZBNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-ethyl-1,2,4-oxadiazol-5-yl)benzonitrile
• IUPAC Traditional name: 3-(3-ethyl-1,2,4-oxadiazol-5-yl)benzonitrile
• Synonyms: 3-(3-Ethyl-1,2,4-oxadiazol-5-yl)benzonitrile

Database IDs

• MDL Number: MFCD22682912
• PubChem SID: 180685178
• PubChem CID: 73996271

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.859562
• LogD (pH = 7.4): 2.8595624
• Log P: 2.8595624
• Molar Refractivity: 66.7486 cm^3
• Polarizability: 21.148855 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 2
• 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
• Safety Statements: 9-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501

Product Information

• Purity: 97%