2-bromo-1-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]ethan-1-one

• ChemBase ID: 86615
• Molecular Formular: C11H6BrCl2NO2
• Molecular Mass: 334.98084
• Monoisotopic Mass: 332.8958958
• SMILES: n1c(c2ccc(c(c2)Cl)Cl)cc(o1)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1onc(c1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H6BrCl2NO2/c12-5-10(16)11-4-9(15-17-11)6-1-2-7(13)8(14)3-6/h1-4H,5H2
• InChIKey: CBDHLEMYIQJYII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]ethanone
• Synonyms: 2-bromo-1-[3-(3,4-dichlorophenyl)isoxazol-5-yl]ethan-1-one

Database IDs

• CAS Number: 175277-38-0
• MDL Number: MFCD00173899
• PubChem SID: 162073731
• PubChem CID: 2799583

CALCULATED PROPERTIES

• Acid pKa: 12.90719
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.779444
• LogD (pH = 7.4): 3.7794425
• Log P: 3.779444
• Molar Refractivity: 69.8908 cm^3
• Polarizability: 27.636032 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH