2-(4-bromophenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole

• ChemBase ID: 118341
• Molecular Formular: C11H12BrNO
• Molecular Mass: 254.12308
• Monoisotopic Mass: 253.01022601
• SMILES: N1=C(OCC1(C)C)c1ccc(cc1)Br
• Canonical SMILES: CC1(C)COC(=N1)c1ccc(cc1)Br
• InChI: InChI=1S/C11H12BrNO/c1-11(2)7-14-10(13-11)8-3-5-9(12)6-4-8/h3-6H,7H2,1-2H3
• InChIKey: GXWMQSSSRSHOBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: 2-(4-bromophenyl)-4,4-dimethyl-5H-1,3-oxazole
• Synonyms: 2-(4-bromophenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole

Database IDs

• CAS Number: 32664-14-5
• MDL Number: MFCD00808378
• PubChem SID: 162090231
• PubChem CID: 403395

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.273665
• LogD (pH = 7.4): 3.2743642
• Log P: 3.274373
• Molar Refractivity: 60.0168 cm^3
• Polarizability: 22.97282 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.213

Product Information

• Purity: 95+%