[3-(trifluoromethyl)phenyl][4-(trifluoromethyl)phenyl]methanone

• ChemBase ID: 9813
• Molecular Formular: C15H8F6O
• Molecular Mass: 318.2138392
• Monoisotopic Mass: 318.0479342
• SMILES: O=C(c1ccc(cc1)C(F)(F)F)c1cccc(c1)C(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H8F6O/c16-14(17,18)11-6-4-9(5-7-11)13(22)10-2-1-3-12(8-10)15(19,20)21/h1-8H
• InChIKey: HWBXNAPXNCBCQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(trifluoromethyl)phenyl][4-(trifluoromethyl)phenyl]methanone
• IUPAC Traditional name: [3-(trifluoromethyl)phenyl][4-(trifluoromethyl)phenyl]methanone
• Synonyms: 3,4'-Bis(trifluoromethyl)benzophenone; [3-(Trifluoromethyl)phenyl][4-(trifluoromethyl)phenyl]methanone; 3,4'-Bis(trifluoromethyl)benzophenone 98%

Database IDs

• CAS Number: 21084-22-0
• MDL Number: MFCD00013561
• PubChem SID: 160973120
• PubChem CID: 736046

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: 24.394962 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 96-97°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%