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

• ChemBase ID: 283264
• Molecular Formular: C10H6ClN3O
• Molecular Mass: 219.62714
• Monoisotopic Mass: 219.01993951
• SMILES: n1c(oc(n1)CCl)c1ccc(C#N)cc1
• Canonical SMILES: ClCc1nnc(o1)c1ccc(cc1)C#N
• InChI: InChI=1S/C10H6ClN3O/c11-5-9-13-14-10(15-9)8-3-1-7(6-12)2-4-8/h1-4H,5H2
• InChIKey: WUDWBGBKZHKMBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 944906-75-6
• MDL Number: MFCD09735379
• PubChem SID: 180668795
• PubChem CID: 16788610

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4959605
• LogD (pH = 7.4): 1.4959605
• Log P: 1.4959605
• Molar Refractivity: 67.0007 cm^3
• Polarizability: 21.242569 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 0.756

Product Information

• Purity: 95%; 98%