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

• ChemBase ID: 86608
• Molecular Formular: C11H7Cl2NO2
• Molecular Mass: 256.08478
• Monoisotopic Mass: 254.98538383
• SMILES: n1c(c2ccc(cc2Cl)Cl)cc(o1)C(=O)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1noc(c1)C(=O)C
• InChI: InChI=1S/C11H7Cl2NO2/c1-6(15)11-5-10(14-16-11)8-3-2-7(12)4-9(8)13/h2-5H,1H3
• InChIKey: APPDMIAJOUWXEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175277-34-6
• MDL Number: MFCD00173900
• PubChem SID: 162073724
• PubChem CID: 4205731

CALCULATED PROPERTIES

• Acid pKa: 13.494058
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0566049
• LogD (pH = 7.4): 3.0566046
• Log P: 3.0566049
• Molar Refractivity: 62.1541 cm^3
• Polarizability: 24.795216 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true