(3-methylphenyl)(phenyl)methanone

• ChemBase ID: 147186
• Molecular Formular: C14H12O
• Molecular Mass: 196.24448
• Monoisotopic Mass: 196.088815
• SMILES: Cc1cccc(c1)C(=O)c1ccccc1
• Canonical SMILES: Cc1cccc(c1)C(=O)c1ccccc1
• InChI: InChI=1S/C14H12O/c1-11-6-5-9-13(10-11)14(15)12-7-3-2-4-8-12/h2-10H,1H3
• InChIKey: URBLVRAVOIVZFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylphenyl)(phenyl)methanone
• IUPAC Traditional name: 3-methylphenyl phenyl ketone
• Synonyms: 3-Methylbenzophenone; Phenyl m-tolyl ketone; 3-Methylbenzophenone; 3-甲基二苯甲酮; 3-甲基苯甲酮

Database IDs

• CAS Number: 643-65-2
• EC Number: 211-401-7
• MDL Number: MFCD00008535
• Beilstein Number: 2045488
• PubChem SID: 162241377; 24851858
• PubChem CID: 69511

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9460201
• LogD (pH = 7.4): 3.9460201
• Log P: 3.9460201
• Molar Refractivity: 61.6747 cm^3
• Polarizability: 23.796534 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 183-185 °C/16 mmHg(lit.); 183-185°C/16mm; 316°C
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.093; 1.095 g/mL at 25 °C(lit.)
• Refractive Index: 1.598; 1.5980; n20/D 1.597(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%; 99%
• Linear Formula: CH3C6H4COC6H5

DETAILS

Sigma Aldrich - 198056

Packaging
10, 50 g in glass bottle