2-(dichloromethyl)-5-phenyl-1,3,4-oxadiazole

• ChemBase ID: 277819
• Molecular Formular: C9H6Cl2N2O
• Molecular Mass: 229.06274
• Monoisotopic Mass: 227.98571818
• SMILES: c1(oc(nn1)c1ccccc1)C(Cl)Cl
• Canonical SMILES: ClC(c1nnc(o1)c1ccccc1)Cl
• InChI: InChI=1S/C9H6Cl2N2O/c10-7(11)9-13-12-8(14-9)6-4-2-1-3-5-6/h1-5,7H
• InChIKey: WUODGXHELFEINS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dichloromethyl)-5-phenyl-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(dichloromethyl)-5-phenyl-1,3,4-oxadiazole
• Synonyms: 2-(dichloromethyl)-5-phenyl-1,3,4-oxadiazole

Database IDs

• MDL Number: MFCD13969266
• PubChem SID: 164333729
• PubChem CID: 13369494

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.384049
• LogD (pH = 7.4): 2.384049
• Log P: 2.384049
• Molar Refractivity: 66.5017 cm^3
• Polarizability: 21.279373 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 1.767

Product Information

• Purity: 95%