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

• ChemBase ID: 810919
• Molecular Formular: C10H7BrClNO
• Molecular Mass: 272.52568
• Monoisotopic Mass: 270.93995353
• SMILES: o1c(nc(c1)CBr)c1ccc(cc1)Cl
• Canonical SMILES: BrCc1coc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H7BrClNO/c11-5-9-6-14-10(13-9)7-1-3-8(12)4-2-7/h1-4,6H,5H2
• InChIKey: FRKSWDFNRDIYKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22087-23-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3981602
• LogD (pH = 7.4): 3.3981614
• Log P: 3.3981614
• Molar Refractivity: 69.002 cm^3
• Polarizability: 23.048105 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%