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

• ChemBase ID: 810948
• Molecular Formular: C12H12BrNO
• Molecular Mass: 266.13378
• Monoisotopic Mass: 265.01022601
• SMILES: o1c(nc(c1)CBr)c1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)c1occ(n1)CBr
• InChI: InChI=1S/C12H12BrNO/c1-2-9-4-3-5-10(6-9)12-14-11(7-13)8-15-12/h3-6,8H,2,7H2,1H3
• InChIKey: KXWNMZHNOLRNKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7521057
• LogD (pH = 7.4): 3.7521067
• Log P: 3.7521067
• Molar Refractivity: 73.8394 cm^3
• Polarizability: 24.661402 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%