4-(bromomethyl)-2-phenyl-1,3-oxazole

• ChemBase ID: 810917
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: o1c(nc(c1)CBr)c1ccccc1
• Canonical SMILES: BrCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C10H8BrNO/c11-6-9-7-13-10(12-9)8-4-2-1-3-5-8/h1-5,7H,6H2
• InChIKey: AFUZYSXNOXTGNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-2-phenyl-1,3-oxazole
• IUPAC Traditional name: 4-(bromomethyl)-2-phenyl-1,3-oxazole
• Synonyms: 4-BROMOMETHYL-2-PHENYL-OXAZOLE

Database IDs

• CAS Number: 99073-82-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7941155
• LogD (pH = 7.4): 2.7941167
• Log P: 2.7941167
• Molar Refractivity: 64.1972 cm^3
• Polarizability: 21.088266 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%