phenyl[2-(trifluoromethyl)phenyl]methanone

• ChemBase ID: 9227
• Molecular Formular: C14H9F3O
• Molecular Mass: 250.2158696
• Monoisotopic Mass: 250.06054957
• SMILES: c1cccc(c1C(=O)c1ccccc1)C(F)(F)F
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C14H9F3O/c15-14(16,17)12-9-5-4-8-11(12)13(18)10-6-2-1-3-7-10/h1-9H
• InChIKey: JXIWJBWMQXDALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl[2-(trifluoromethyl)phenyl]methanone
• IUPAC Traditional name: phenyl[2-(trifluoromethyl)phenyl]methanone
• Synonyms: 2-(Trifluoromethyl)benzophenone; Phenyl[2-(trifluoromethyl)phenyl]methanone; 2-(Trifluoromethyl)benzophenone 98%; 2-(Trifluoromethyl)benzophenone; 2-(三氟甲基)苯并苯酮

Database IDs

• CAS Number: 727-99-1
• EC Number: 211-972-2
• MDL Number: MFCD00000377
• Beilstein Number: 2375025
• PubChem SID: 24853954; 160972534
• PubChem CID: 69764

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: 22.978556 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-59°C; 58-61°C; 59-62 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: CF3C6H4COC6H5

DETAILS

Sigma Aldrich - 233129

Packaging
1, 5 g in glass bottle