1-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethan-1-one

• ChemBase ID: 101995
• Molecular Formular: C11H7Cl2NO2
• Molecular Mass: 256.08478
• Monoisotopic Mass: 254.98538383
• SMILES: c1(cc(on1)C(=O)C)c1c(Cl)cccc1Cl
• Canonical SMILES: Clc1cccc(c1c1noc(c1)C(=O)C)Cl
• InChI: InChI=1S/C11H7Cl2NO2/c1-6(15)10-5-9(14-16-10)11-7(12)3-2-4-8(11)13/h2-5H,1H3
• InChIKey: JPFRJBIHUZVDFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethanone
• Synonyms: 1-[3-(2,6-dichlorophenyl)isoxazol-5-yl]ethan-1-one

Database IDs

• CAS Number: 499771-12-9
• MDL Number: MFCD01313636
• PubChem SID: 162088632
• PubChem CID: 2747176

CALCULATED PROPERTIES

• Acid pKa: 13.481095
• 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: 24.808277 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%