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

• ChemBase ID: 90385
• Molecular Formular: C10H9BrN2O
• Molecular Mass: 253.09526
• Monoisotopic Mass: 251.98982492
• SMILES: o1c(nnc1C)c1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C10H9BrN2O/c1-7-12-13-10(14-7)9-4-2-8(6-11)3-5-9/h2-5H,6H2,1H3
• InChIKey: WVPQOCBRPIJXDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(bromomethyl)phenyl]-5-methyl-1,3,4-oxadiazole
• IUPAC Traditional name: 2-[4-(bromomethyl)phenyl]-5-methyl-1,3,4-oxadiazole
• Synonyms: 2-[4-(Bromomethyl)phenyl]-5-methyl-1,3,4-oxadiazole 97%; 2-[4-(bromomethyl)phenyl]-5-methyl-1,3,4-oxadiazole

Database IDs

• CAS Number: 946409-17-2
• MDL Number: MFCD11109324
• PubChem SID: 162077198
• PubChem CID: 33589496

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8752577
• LogD (pH = 7.4): 1.8752578
• Log P: 1.8752578
• Molar Refractivity: 69.3763 cm^3
• Polarizability: 22.028437 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%