bis(4-methylphenyl)methanone

• ChemBase ID: 75422
• Molecular Formular: C15H14O
• Molecular Mass: 210.27106
• Monoisotopic Mass: 210.10446507
• SMILES: O=C(c1ccc(cc1)C)c1ccc(cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)C)c1ccc(cc1)C
• InChI: InChI=1S/C15H14O/c1-11-3-7-13(8-4-11)15(16)14-9-5-12(2)6-10-14/h3-10H,1-2H3
• InChIKey: ZWPWLKXZYNXATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-methylphenyl)methanone
• IUPAC Traditional name: bis(4-methylphenyl)methanone
• Synonyms: 4,4′-Dimethylbenzophenone; Bis(4-methylphenyl)methanone; 4,4'-Dimethylbenzophenone; 4,4'-Dimethylbenzophenone; 4,4′-二甲基二苯甲酮; 4,4'-二甲基苯甲酮

Database IDs

• CAS Number: 611-97-2
• EC Number: 210-287-6
• MDL Number: MFCD00017214
• Beilstein Number: 1240527
• PubChem SID: 162040340; 24853487
• PubChem CID: 69148

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4594417
• LogD (pH = 7.4): 4.4594417
• Log P: 4.4594417
• Molar Refractivity: 66.7159 cm^3
• Polarizability: 25.5622 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-93 °C(lit.); 91-93 °C; 92-96°C; 93-97°C
• Boiling Point: 200 °C/17 mmHg(lit.); 200°C/17mm; 200°C/17mm

Safety Information

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

Product Information

• Purity: ≥98.0% (GC); 98+%; 99%
• Grade: purum
• Linear Formula: (CH3C6H4)2CO

DETAILS

Sigma Aldrich - 225274

Packaging
10 g in glass bottle