4,4'-DIMETHYLBENZIL

The 1, 2-Ethanedione, 1, 2-bis(4-methylphenyl)-, with the CAS registry number of 3457-48-5, is also known as 4, 4'-Dimethylbenzil and 1, 2-Bis(4-methylphenyl)-1, 2-ethanedione. It belongs to the product categories of Aromatic Ketones (substituted); Benzil and Benzoin Compounds; Organic Photoinitiators; Polymerization Initiators. Its EINECS registry number is 222-388-2. This chemical's molecular formula is C₁₆H₁₄O₂ and molecular weight is 238.28. What's more, its IUPAC name is called 1, 2-Bis(4-methylphenyl)ethane-1, 2-dione. In addition, it must be stored in airtight containers and placed in a dry, ventilated place at room temperature. Meanwhile, it should avoid contact with light.

Physical properties about 1, 2-Ethanedione, 1, 2-bis(4-methylphenyl)- are: (1)ACD/LogP: 4.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.3; (4)ACD/LogD (pH 7.4): 4.3; (5)ACD/BCF (pH 5.5): 1091.63; (6)ACD/BCF (pH 7.4): 1091.63; (7)ACD/KOC (pH 5.5): 5203; (8)ACD/KOC (pH 7.4): 5203; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 34.14 Å²; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 70.89 cm³; (15)Molar Volume: 212.9 cm³; (16)Polarizability: 28.1×10^-24 cm³; (17)Surface Tension: 44 dyne/cm; (18)Density: 1.119 g/cm³; (19)Flash Point: 168.6 °C; (20)Enthalpy of Vaporization: 65.05 kJ/mol; (21)Boiling Point: 399.7 °C at 760 mmHg; (22)Vapour Pressure: 1.34E-06 mmHg at 25 °C; (23)Melting Point: 102-104 °C(lit. ).

Preparation: this chemical is prepared by 4-Methyl-benzaldehyde at ambient temperature. This reaction needs reagents n-Butanal and O₂. Meanwhile, it needs catalyst Cobalt(II) chloride and solvent Acetonitrile. The yield is about 52 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 3, 6-Dimethyl-phenanthrene-9, 10-dione at ambient temperature. The reaction needs reagent C₈K and solvent Tetrahydrofuran. The reaction time is 5 hours. The yield is about 72 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. Hence, you should avoid contacting with skin and eyes. During using it, wear suitable protective clothing, gloves. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ccc(cc1)C)C(=O)c2ccc(cc2)C
(2) InChI: InChI=1/C16H14O2/c1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-10H,1-2H3
(3) InChIKey: BCWCEHMHCDCJAD-UHFFFAOYAD