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

• ChemBase ID: 150266
• Molecular Formular: C16H14O2
• Molecular Mass: 238.28116
• Monoisotopic Mass: 238.09937969
• SMILES: Cc1ccc(cc1)C(=O)C(=O)c1ccc(cc1)C
• Canonical SMILES: O=C(C(=O)c1ccc(cc1)C)c1ccc(cc1)C
• InChI: InChI=1S/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
• InChIKey: BCWCEHMHCDCJAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-methylphenyl)ethane-1,2-dione
• IUPAC Traditional name: bis(4-methylphenyl)ethane-1,2-dione
• Synonyms: 4,4'-Dimethylbenzil; 4,4'-Dimethyldibenzoyl; 1,2-Di-p-tolylethane-1,2-dione; 4,4′-Dimethylbenzil; 4,4'-二甲基苯偶酰; 4,4′-二甲基苯偶酰

Database IDs

• CAS Number: 3457-48-5
• EC Number: 222-388-2
• MDL Number: MFCD00008554
• PubChem SID: 24848795; 162244427
• PubChem CID: 76996

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: 27.240349 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-104 °C(lit.); 102-104°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... ACHE(43), BCHE(590), CES1(1066)

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: CH3C6H4COCOC6H4CH3

DETAILS

Sigma Aldrich - 146706

Packaging
5 g in glass bottle