bis[3-(trifluoromethyl)phenyl]methanone

• ChemBase ID: 95194
• Molecular Formular: C15H8F6O
• Molecular Mass: 318.2138392
• Monoisotopic Mass: 318.0479342
• SMILES: O=C(c1cc(ccc1)C(F)(F)F)c1cccc(c1)C(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H8F6O/c16-14(17,18)11-5-1-3-9(7-11)13(22)10-4-2-6-12(8-10)15(19,20)21/h1-8H
• InChIKey: POOXOHISLGOAEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[3-(trifluoromethyl)phenyl]methanone
• IUPAC Traditional name: bis[3-(trifluoromethyl)phenyl]methanone
• Synonyms: 3,3'-Bis(trifluoromethyl)benzophenone 98%; 3,3′-Bis(trifluoromethyl)benzophenone; 3,3'-Bis(trifluoromethyl)benzophenone; 3,3'-Bis(trifluoromethyl)benzophenone; 3,3'-DI(TRIFLUOROMETHYL)BENZOPHENONE; 3,3′-双(三氟甲基)二苯甲酮; 3,3'-双(三氟甲基)苯甲酮

Database IDs

• CAS Number: 1868-00-4
• EC Number: 000-000-0
• MDL Number: MFCD00000390
• Beilstein Number: 2297993
• PubChem SID: 24856450; 162081844
• PubChem CID: 599788

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

• Melting Point: 100-102 °C(lit.); 100-102°C; 98-99°C

Safety Information

• Storage Warning: 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: 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: 98%
• Linear Formula: (CF3C6H4)2CO

DETAILS

MP Biomedicals - 05214781

MP Biomedicals Rare Chemical collection