1-(4-chlorophenyl)-2-(4-methylphenyl)ethane-1,2-dione

• ChemBase ID: 81414
• Molecular Formular: C15H11ClO2
• Molecular Mass: 258.69964
• Monoisotopic Mass: 258.04475727
• SMILES: O=C(c1ccc(cc1)C)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Cc1ccc(cc1)C(=O)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H11ClO2/c1-10-2-4-11(5-3-10)14(17)15(18)12-6-8-13(16)9-7-12/h2-9H,1H3
• InChIKey: FKOYORNUXJRIQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2-(4-methylphenyl)ethane-1,2-dione
• IUPAC Traditional name: 1-(4-chlorophenyl)-2-(4-methylphenyl)ethane-1,2-dione
• Synonyms: 1-(4-chlorophenyl)-2-(4-methylphenyl)ethane-1,2-dione

Database IDs

• CAS Number: 86508-29-4
• MDL Number: MFCD00052718
• PubChem SID: 162068533
• PubChem CID: 2777298

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3621926
• LogD (pH = 7.4): 4.3621926
• Log P: 4.3621926
• Molar Refractivity: 71.9188 cm^3
• Polarizability: 27.33129 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%