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

• ChemBase ID: 9530
• Molecular Formular: C15H8F6O
• Molecular Mass: 318.2138392
• Monoisotopic Mass: 318.0479342
• SMILES: c1ccccc1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• Canonical SMILES: O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C15H8F6O/c16-14(17,18)11-6-10(7-12(8-11)15(19,20)21)13(22)9-4-2-1-3-5-9/h1-8H
• InChIKey: QETSMUIBVUASOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,5-bis(trifluoromethyl)phenyl](phenyl)methanone
• IUPAC Traditional name: [3,5-bis(trifluoromethyl)phenyl](phenyl)methanone
• Synonyms: 3,5-Bis(trifluoromethyl)benzophenone; 3,5-Bis(trifluoromethyl)benzophenone 97%; 3,5-Bis(trifluoromethyl)benzophenone; 3,5-二(三氟甲基)苯甲酮

Database IDs

• CAS Number: 21221-93-2
• EC Number: 244-282-5
• MDL Number: MFCD00015510
• Beilstein Number: 3066566
• PubChem SID: 160972837
• PubChem CID: 88830

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.188296
• LogD (pH = 7.4): 5.188296
• Log P: 5.188296
• Molar Refractivity: 68.5809 cm^3
• Polarizability: 24.395084 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 111-112°C/0.2mm; 112°C/0.2mm
• Refractive Index: 1.496; 1.4960

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 95%; 97%