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

• ChemBase ID: 88984
• Molecular Formular: C10H9BrN2O
• Molecular Mass: 253.09526
• Monoisotopic Mass: 251.98982492
• SMILES: BrCc1cc(ccc1)c1noc(n1)C
• Canonical SMILES: BrCc1cccc(c1)c1noc(n1)C
• InChI: InChI=1S/C10H9BrN2O/c1-7-12-10(13-14-7)9-4-2-3-8(5-9)6-11/h2-5H,6H2,1H3
• InChIKey: CERZNQPNTHWEAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 253273-90-4
• MDL Number: MFCD07368547
• PubChem SID: 162075870
• PubChem CID: 7060548

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: 22.02662 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-72°C

Safety Information

• Storage Warning: Corrosive/Harmful

Product Information

• Purity: 97%