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

• ChemBase ID: 76046
• Molecular Formular: C10H9BrN2O
• Molecular Mass: 253.09526
• Monoisotopic Mass: 251.98982492
• SMILES: BrCc1cc(ccc1)c1nc(no1)C
• Canonical SMILES: BrCc1cccc(c1)c1onc(n1)C
• InChI: InChI=1S/C10H9BrN2O/c1-7-12-10(14-13-7)9-4-2-3-8(5-9)6-11/h2-5H,6H2,1H3
• InChIKey: WKTARCMEMVHRLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 926921-57-5
• MDL Number: MFCD09817470
• PubChem SID: 162040964
• PubChem CID: 24229497

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0716143
• LogD (pH = 7.4): 3.0716147
• Log P: 3.0716147
• Molar Refractivity: 69.2505 cm^3
• Polarizability: 22.027866 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-67.5°C

Safety Information

• Storage Warning: Corrosive/Harmful/Light Sensitive

Product Information

• Purity: 97%