2-bromo-1-(dimethyl-1,3-oxazol-5-yl)ethan-1-one

• ChemBase ID: 240110
• Molecular Formular: C7H8BrNO2
• Molecular Mass: 218.04792
• Monoisotopic Mass: 216.9738405
• SMILES: c1(c(nc(o1)C)C)C(=O)CBr
• Canonical SMILES: Cc1nc(oc1C(=O)CBr)C
• InChI: InChI=1S/C7H8BrNO2/c1-4-7(6(10)3-8)11-5(2)9-4/h3H2,1-2H3
• InChIKey: QZVFTSMGCRLQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(dimethyl-1,3-oxazol-5-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(dimethyl-1,3-oxazol-5-yl)ethanone
• Synonyms: 2-bromo-1-(dimethyl-1,3-oxazol-5-yl)ethan-1-one

Database IDs

• MDL Number: MFCD11656451
• PubChem SID: 164296020
• PubChem CID: 46741262

CALCULATED PROPERTIES

• Acid pKa: 13.764668
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.37005886
• LogD (pH = 7.4): 0.3700596
• Log P: 0.37005982
• Molar Refractivity: 43.8166 cm^3
• Polarizability: 16.556559 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.447

Product Information

• Purity: 95%