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

• ChemBase ID: 291377
• Molecular Formular: C10H8Cl2N2O
• Molecular Mass: 243.08932
• Monoisotopic Mass: 242.00136825
• SMILES: Cc1ccc(c2noc(C(Cl)Cl)n2)cc1
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)C(Cl)Cl
• InChI: InChI=1S/C10H8Cl2N2O/c1-6-2-4-7(5-3-6)9-13-10(8(11)12)15-14-9/h2-5,8H,1H3
• InChIKey: KOZUNEPMJRLDSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dichloromethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(dichloromethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
• Synonyms: 5-(Dichloromethyl)-3-(p-tolyl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 59455-91-3
• MDL Number: MFCD11855936
• PubChem SID: 180676908
• PubChem CID: 12273924

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9192991
• LogD (pH = 7.4): 3.9192991
• Log P: 3.9192991
• Molar Refractivity: 71.5429 cm^3
• Polarizability: 23.029867 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%