2,2,2-trifluoro-1-(2-phenylphenyl)ethan-1-one

• ChemBase ID: 150062
• Molecular Formular: C14H9F3O
• Molecular Mass: 250.2158696
• Monoisotopic Mass: 250.06054957
• SMILES: c1ccc(cc1)c1ccccc1C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1ccccc1c1ccccc1
• InChI: InChI=1S/C14H9F3O/c15-14(16,17)13(18)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H
• InChIKey: WNFQLFHIGJVKMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(2-phenylphenyl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(2-phenylphenyl)ethanone
• Synonyms: 2-(Trifluoroacetyl)biphenyl; 2'-PHENYL-2,2,2-TRIFLUOROACETOPHENONE; 2-(三氟乙酰基)联苯

Database IDs

• CAS Number: 302912-29-4
• MDL Number: MFCD01320013
• PubChem SID: 162244224; 24873762
• PubChem CID: 3298365

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.310447
• LogD (pH = 7.4): 4.310447
• Log P: 4.310447
• Molar Refractivity: 62.6072 cm^3
• Polarizability: 24.114025 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-38 °C(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H5C6H4COCF3

DETAILS

Sigma Aldrich - 514632

Packaging
1 g in glass bottle