phenyl(3,4,5-trifluorophenyl)methanone

• ChemBase ID: 8156
• Molecular Formular: C13H7F3O
• Molecular Mass: 236.1892896
• Monoisotopic Mass: 236.0448995
• SMILES: c1cccc(c1)C(=O)c1cc(c(c(c1)F)F)F
• Canonical SMILES: O=C(c1ccccc1)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C13H7F3O/c14-10-6-9(7-11(15)12(10)16)13(17)8-4-2-1-3-5-8/h1-7H
• InChIKey: BTQOMZVQASIULU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl(3,4,5-trifluorophenyl)methanone
• IUPAC Traditional name: phenyl(3,4,5-trifluorophenyl)methanone
• Synonyms: 3,4,5-Trifluorobenzophenone; 3,4,5-Trifluorobenzophenone 97%; 3,4,5-Trifluorobenzophenone; 3,4,5-三氟苯甲酮

Database IDs

• CAS Number: 70028-88-5
• EC Number: None
• MDL Number: MFCD00083525
• PubChem SID: 160971463
• PubChem CID: 2777011

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8607047
• LogD (pH = 7.4): 3.8607047
• Log P: 3.8607047
• Molar Refractivity: 57.2827 cm^3
• Polarizability: 21.06764 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-78°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%