bis[3,5-bis(trifluoromethyl)phenyl]methanone

• ChemBase ID: 99341
• Molecular Formular: C17H6F12O
• Molecular Mass: 454.2097784
• Monoisotopic Mass: 454.02270345
• SMILES: O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C17H6F12O/c18-14(19,20)9-1-7(2-10(5-9)15(21,22)23)13(30)8-3-11(16(24,25)26)6-12(4-8)17(27,28)29/h1-6H
• InChIKey: GATWMPGNBWPCIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[3,5-bis(trifluoromethyl)phenyl]methanone
• IUPAC Traditional name: bis[3,5-bis(trifluoromethyl)phenyl]methanone
• Synonyms: Bis[3,5-bis(trifluoromethyl)phenyl]methanone; 3,3',5,5'-Tetrakis(trifluoromethyl)benzophenone 97%; 3,3',5,5'-Tetrakis(trifluoromethyl)benzophenone; 3,3',5,5'-四(三氟甲基)苯甲酮

Database IDs

• CAS Number: 175136-66-0
• MDL Number: MFCD00042474
• PubChem SID: 162085614
• PubChem CID: 519439

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.9439926
• LogD (pH = 7.4): 6.9439926
• Log P: 6.9439926
• Molar Refractivity: 80.5283 cm^3
• Polarizability: 27.835278 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 139-140°C; 139-140°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%