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

• ChemBase ID: 86616
• Molecular Formular: C12H9Cl2NO2
• Molecular Mass: 270.11136
• Monoisotopic Mass: 269.00103389
• SMILES: n1c(c2c(cc(cc2)Cl)Cl)c(c(o1)C)C(=O)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1noc(c1C(=O)C)C
• InChI: InChI=1S/C12H9Cl2NO2/c1-6(16)11-7(2)17-15-12(11)9-4-3-8(13)5-10(9)14/h3-5H,1-2H3
• InChIKey: NPCSVHWOVWPJOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 169814-56-6
• MDL Number: MFCD00179341
• PubChem SID: 162073732
• PubChem CID: 2745589

CALCULATED PROPERTIES

• Acid pKa: 14.415625
• 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: 26.55111 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%