3-[4-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole

• ChemBase ID: 101203
• Molecular Formular: C10H9BrN2O
• Molecular Mass: 253.09526
• Monoisotopic Mass: 251.98982492
• SMILES: n1c(noc1C)c1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C10H9BrN2O/c1-7-12-10(13-14-7)9-4-2-8(6-11)3-5-9/h2-5H,6H2,1H3
• InChIKey: BMXSEDLZMUPKSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole
• IUPAC Traditional name: 3-[4-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole
• Synonyms: 3-[4-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole; 3-(4-(Bromomethyl)phenyl)-5-methyl-1,2,4-oxadiazole

Database IDs

• CAS Number: 256956-42-0
• MDL Number: MFCD00020808
• PubChem SID: 162087902
• PubChem CID: 7164590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0716147
• LogD (pH = 7.4): 3.0716147
• Log P: 3.0716147
• Molar Refractivity: 69.3763 cm^3
• Polarizability: 22.026388 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%