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

• ChemBase ID: 7301
• Molecular Formular: C14H8F4O
• Molecular Mass: 268.2063328
• Monoisotopic Mass: 268.05112776
• SMILES: c1cc(c(c(c1)C(=O)c1ccccc1)F)C(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1F)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C14H8F4O/c15-12-10(7-4-8-11(12)14(16,17)18)13(19)9-5-2-1-3-6-9/h1-8H
• InChIKey: QNEOCRQLKSEYEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-3-(trifluoromethyl)phenyl](phenyl)methanone
• IUPAC Traditional name: [2-fluoro-3-(trifluoromethyl)phenyl](phenyl)methanone
• Synonyms: 2-Fluoro-3-(trifluoromethyl)benzophenone; [2-Fluoro-3-(trifluoromethyl)phenyl](phenyl)methan-1-one; 2-Fluoro-3-(trifluoromethyl)benzophenone 97%; 2-Fluoro-3-(trifluoromethyl)benzophenone; 2-氟-3-(三氟甲基)二苯甲酮

Database IDs

• CAS Number: 207853-70-1
• MDL Number: MFCD00061151
• PubChem SID: 24878252; 160970608
• PubChem CID: 2737552

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: 22.78428 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 121°C/1mm; 121°C/1mm; 290 °C(lit.)
• Flash Point: >110°C(230°F); 110 °C; 110°C; 230 °F
• Density: 1.32; 1.32 g/mL at 25 °C(lit.); 1.320
• Refractive Index: 1.5265; n20/D 1.526(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: FC6H3(CF3)COC6H5

DETAILS

Sigma Aldrich - 537853

Packaging
1 g in glass bottle