phenyl[4-(trifluoromethyl)phenyl]methanone

• ChemBase ID: 9229
• Molecular Formular: C14H9F3O
• Molecular Mass: 250.2158696
• Monoisotopic Mass: 250.06054957
• SMILES: c1cc(ccc1C(=O)c1ccccc1)C(F)(F)F
• Canonical SMILES: O=C(c1ccccc1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H9F3O/c15-14(16,17)12-8-6-11(7-9-12)13(18)10-4-2-1-3-5-10/h1-9H
• InChIKey: OHTYZZYAMUVKQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl[4-(trifluoromethyl)phenyl]methanone
• IUPAC Traditional name: phenyl[4-(trifluoromethyl)phenyl]methanone
• Synonyms: 4-(Trifluoromethyl)benzophenone; 4-(Trifluoromethyl)benzophenone 97%; 4-(Trifluoromethyl)benzophenone; p-TRIFLUOROMETHYL BENZOPHENONE; 4-(三氟甲基)苯并苯酮; 4-(三氟甲基)二苯甲酮

Database IDs

• CAS Number: 728-86-9
• EC Number: 211-974-3
• MDL Number: MFCD00000400
• Beilstein Number: 1879572
• PubChem SID: 160972536; 24853955
• PubChem CID: 69767

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: 22.97748 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-115°C; 114-116 °C(lit.); 116-118°C; 116-119°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: CF3C6H4COC6H5

DETAILS

MP Biomedicals - 05221562

MP Biomedicals Rare Chemical collection