5-(bromomethyl)-3-(3,4-dimethylphenyl)-1,2-oxazole

• ChemBase ID: 810896
• Molecular Formular: C12H12BrNO
• Molecular Mass: 266.13378
• Monoisotopic Mass: 265.01022601
• SMILES: o1nc(cc1CBr)c1cc(c(cc1)C)C
• Canonical SMILES: BrCc1onc(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H12BrNO/c1-8-3-4-10(5-9(8)2)12-6-11(7-13)15-14-12/h3-6H,7H2,1-2H3
• InChIKey: AQOPCUYWDMQZFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-3-(3,4-dimethylphenyl)-1,2-oxazole
• IUPAC Traditional name: 5-(bromomethyl)-3-(3,4-dimethylphenyl)-1,2-oxazole
• Synonyms: 5-BROMOMETHYL-3-(3,4-DIMETHYL-PHENYL)-ISOXAZOLE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.090448
• LogD (pH = 7.4): 4.0904484
• Log P: 4.0904484
• Molar Refractivity: 65.0745 cm^3
• Polarizability: 25.230457 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%