2,2-dichloro-1-(4-phenoxyphenyl)ethan-1-one

• ChemBase ID: 796461
• Molecular Formular: C14H10Cl2O2
• Molecular Mass: 281.134
• Monoisotopic Mass: 280.00578492
• SMILES: C(=O)(C(Cl)Cl)c1ccc(cc1)Oc1ccccc1
• Canonical SMILES: ClC(C(=O)c1ccc(cc1)Oc1ccccc1)Cl
• InChI: InChI=1S/C14H10Cl2O2/c15-14(16)13(17)10-6-8-12(9-7-10)18-11-4-2-1-3-5-11/h1-9,14H
• InChIKey: JHGGYGMFCRSWIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-1-(4-phenoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2,2-dichloro-1-(4-phenoxyphenyl)ethanone
• Synonyms: 2,2-Dichloro-1-(4-phenoxyphenyl)ethanone

Database IDs

• CAS Number: 59867-68-4

CALCULATED PROPERTIES

• Acid pKa: 14.620568
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.312709
• LogD (pH = 7.4): 4.312709
• Log P: 4.312709
• Molar Refractivity: 72.6774 cm^3
• Polarizability: 28.056997 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%