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

• ChemBase ID: 283263
• Molecular Formular: C10H6ClN3O
• Molecular Mass: 219.62714
• Monoisotopic Mass: 219.01993951
• SMILES: n1c(oc(n1)CCl)c1cc(C#N)ccc1
• Canonical SMILES: ClCc1nnc(o1)c1cccc(c1)C#N
• InChI: InChI=1S/C10H6ClN3O/c11-5-9-13-14-10(15-9)8-3-1-2-7(4-8)6-12/h1-4H,5H2
• InChIKey: VXBGMUZLSIALKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 870973-92-5
• MDL Number: MFCD09813967
• PubChem SID: 180668794
• PubChem CID: 20118938

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: 21.24273 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 0.756

Product Information

• Purity: 95%; 98%