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

• ChemBase ID: 7421
• Molecular Formular: C14H8F4O
• Molecular Mass: 268.2063328
• Monoisotopic Mass: 268.05112776
• SMILES: c1c(c(cc(c1)C(=O)c1ccccc1)F)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(c(c1)F)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C14H8F4O/c15-12-8-10(6-7-11(12)14(16,17)18)13(19)9-4-2-1-3-5-9/h1-8H
• InChIKey: MTIRNKSQHDWCIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-(trifluoromethyl)phenyl](phenyl)methanone
• IUPAC Traditional name: [3-fluoro-4-(trifluoromethyl)phenyl](phenyl)methanone
• Synonyms: 3-Fluoro-4-(trifluoromethyl)benzophenone 97%; 3-Fluoro-4-(trifluoromethyl)benzophenone; 3-Fluoro-4-(trifluoromethyl)benzophenone; 3-氟-4-(三氟甲基)苯甲酮

Database IDs

• CAS Number: 243128-47-4
• MDL Number: MFCD00236282
• PubChem SID: 160970728
• PubChem CID: 2737553

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4531493
• LogD (pH = 7.4): 4.4531493
• Log P: 4.4531493
• Molar Refractivity: 62.8236 cm^3
• Polarizability: 22.783197 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-67°C

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: 97%