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

• ChemBase ID: 810907
• Molecular Formular: C10H7BrClNO
• Molecular Mass: 272.52568
• Monoisotopic Mass: 270.93995353
• SMILES: o1nc(cc1CBr)c1c(cccc1)Cl
• Canonical SMILES: BrCc1onc(c1)c1ccccc1Cl
• InChI: InChI=1S/C10H7BrClNO/c11-6-7-5-10(13-14-7)8-3-1-2-4-9(8)12/h1-5H,6H2
• InChIKey: GXWRVIHWVWKODF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-3-(2-chlorophenyl)-1,2-oxazole
• IUPAC Traditional name: 5-(bromomethyl)-3-(2-chlorophenyl)-1,2-oxazole
• Synonyms: 5-BROMOMETHYL-3-(2-CHLORO-PHENYL)-ISOXAZOLE

Database IDs

• CAS Number: 196877-21-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6676497
• LogD (pH = 7.4): 3.66765
• Log P: 3.66765
• Molar Refractivity: 59.7969 cm^3
• Polarizability: 23.681839 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%