phenyl[3-(trifluoromethyl)phenyl]methanone

• ChemBase ID: 9228
• Molecular Formular: C14H9F3O
• Molecular Mass: 250.2158696
• Monoisotopic Mass: 250.06054957
• SMILES: c1c(cccc1C(=O)c1ccccc1)C(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C14H9F3O/c15-14(16,17)12-8-4-7-11(9-12)13(18)10-5-2-1-3-6-10/h1-9H
• InChIKey: IOXDAYKKVHAKSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl[3-(trifluoromethyl)phenyl]methanone
• IUPAC Traditional name: phenyl[3-(trifluoromethyl)phenyl]methanone
• Synonyms: 3-(Trifluoromethyl)benzophenone; 3-(Trifluoromethyl)benzophenone 98%; 3-(Trifluoromethyl)benzophenone; 3-(三氟甲基)苯并苯酮; 3-(三氟甲基)苯甲酮

Database IDs

• CAS Number: 728-81-4
• EC Number: 211-973-8
• MDL Number: MFCD00000389
• Beilstein Number: 1971353
• PubChem SID: 160972535
• PubChem CID: 69766

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.310447
• LogD (pH = 7.4): 4.310447
• Log P: 4.310447
• Molar Refractivity: 62.6072 cm^3
• Polarizability: 22.977612 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-52°C; 51-53°C; 52-53 °C(lit.)
• Boiling Point: 121-123 °C/1.5 mmHg(lit.); 121-123°C/1.5mm; 121-123°C/1.5mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97+%; 98%; 99%
• Linear Formula: CF3C6H4COC6H5