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

• ChemBase ID: 101985
• Molecular Formular: C12H9Cl2NO2
• Molecular Mass: 270.11136
• Monoisotopic Mass: 269.00103389
• SMILES: c1(c(c(on1)C)C(=O)C)c1c(c(Cl)ccc1)Cl
• Canonical SMILES: CC(=O)c1c(C)onc1c1cccc(c1Cl)Cl
• InChI: InChI=1S/C12H9Cl2NO2/c1-6(16)10-7(2)17-15-12(10)8-4-3-5-9(13)11(8)14/h3-5H,1-2H3
• InChIKey: VWECBLGTBWWGEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 266679-19-0
• MDL Number: MFCD00662754
• PubChem SID: 162088028
• PubChem CID: 2745922

CALCULATED PROPERTIES

• Acid pKa: 14.41525
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3361645
• LogD (pH = 7.4): 3.336165
• Log P: 3.3361652
• Molar Refractivity: 67.4263 cm^3
• Polarizability: 26.576681 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%