(3,4-dimethylphenyl)(phenyl)methanone

• ChemBase ID: 111775
• Molecular Formular: C15H14O
• Molecular Mass: 210.27106
• Monoisotopic Mass: 210.10446507
• SMILES: Cc1ccc(cc1C)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccc(c(c1)C)C)c1ccccc1
• InChI: InChI=1S/C15H14O/c1-11-8-9-14(10-12(11)2)15(16)13-6-4-3-5-7-13/h3-10H,1-2H3
• InChIKey: JENOLWCGNVWTJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dimethylphenyl)(phenyl)methanone
• IUPAC Traditional name: (3,4-dimethylphenyl)(phenyl)methanone
• Synonyms: 3,4-DIMETHYLBENZOPHENONE; 3,4-Dimethylbenzophenone; (3,4-Dimethylphenyl)(phenyl)methanone; 3,4-二甲基二苯甲酮; 3,4-二甲基苯甲酮

Database IDs

• CAS Number: 2571-39-3
• EC Number: 219-916-9
• MDL Number: MFCD00008525
• Beilstein Number: 1952043
• PubChem SID: 162096785; 24893454
• PubChem CID: 75730

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: 25.562138 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-47°C; 45-47 °C(lit.)
• Boiling Point: 335°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 99%
• Linear Formula: (CH3)2C6H3COC6H5

DETAILS

MP Biomedicals - 05220893

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D149675

Packaging
50 g in glass bottle