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

• ChemBase ID: 90545
• Molecular Formular: C10H9BrN2O
• Molecular Mass: 253.09526
• Monoisotopic Mass: 251.98982492
• SMILES: n1c(nc(o1)c1c(cccc1)CBr)C
• Canonical SMILES: BrCc1ccccc1c1onc(n1)C
• InChI: InChI=1S/C10H9BrN2O/c1-7-12-10(14-13-7)9-5-3-2-4-8(9)6-11/h2-5H,6H2,1H3
• InChIKey: GTXIOLDSSMKRDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 892501-91-6
• MDL Number: MFCD09064955
• PubChem SID: 162077342
• PubChem CID: 24229503

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0716145
• LogD (pH = 7.4): 3.0716147
• Log P: 3.0716147
• Molar Refractivity: 69.2505 cm^3
• Polarizability: 22.028776 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-67°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%