2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetonitrile

• ChemBase ID: 122400
• Molecular Formular: C10H7N3O
• Molecular Mass: 185.18208
• Monoisotopic Mass: 185.05891186
• SMILES: n1c(noc1CC#N)c1ccccc1
• Canonical SMILES: N#CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C10H7N3O/c11-7-6-9-12-10(13-14-9)8-4-2-1-3-5-8/h1-5H,6H2
• InChIKey: SDGOZZSULWVMFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetonitrile
• IUPAC Traditional name: 2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetonitrile
• Synonyms: 2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetonitrile; (3-phenyl-1,2,4-oxadiazol-5-yl)acetonitrile

Database IDs

• CAS Number: 57459-36-6
• MDL Number: MFCD06357815
• PubChem SID: 162216753
• PubChem CID: 2512364

CALCULATED PROPERTIES

• Acid pKa: 9.911129
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.173672
• LogD (pH = 7.4): 2.1723547
• Log P: 2.1736887
• Molar Refractivity: 61.8493 cm^3
• Polarizability: 19.239634 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27 - 29°C
• Hydrophobicity(logP): 1.014

Product Information

• Purity: 95%