1-(3,4-dimethylphenyl)-2-phenylethane-1,2-dione

• ChemBase ID: 241892
• Molecular Formular: C16H14O2
• Molecular Mass: 238.28116
• Monoisotopic Mass: 238.09937969
• SMILES: C(=O)(C(=O)c1ccccc1)c1cc(c(cc1)C)C
• Canonical SMILES: O=C(C(=O)c1ccccc1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C16H14O2/c1-11-8-9-14(10-12(11)2)16(18)15(17)13-6-4-3-5-7-13/h3-10H,1-2H3
• InChIKey: UJARQLWFLLIFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)-2-phenylethane-1,2-dione
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)-2-phenylethane-1,2-dione
• Synonyms: 1-(3,4-dimethylphenyl)-2-phenylethane-1,2-dione

Database IDs

• CAS Number: 59411-15-3
• MDL Number: MFCD01868948
• PubChem SID: 164297802
• PubChem CID: 2427416

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2715693
• LogD (pH = 7.4): 4.2715693
• Log P: 4.2715693
• Molar Refractivity: 72.1552 cm^3
• Polarizability: 27.240215 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 4.328

Product Information

• Purity: 95%