2,2,2-trifluoro-1-(4-methylphenyl)ethan-1-one

• ChemBase ID: 9025
• Molecular Formular: C9H7F3O
• Molecular Mass: 188.1464896
• Monoisotopic Mass: 188.0448995
• SMILES: C(C(=O)c1ccc(cc1)C)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1ccc(cc1)C
• InChI: InChI=1S/C9H7F3O/c1-6-2-4-7(5-3-6)8(13)9(10,11)12/h2-5H,1H3
• InChIKey: DYILUJUELMWXAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(4-methylphenyl)ethanone
• Synonyms: 4-(Trifluoroacetyl)toluene; 4'-Methyl-2,2,2-trifluoroacetophenone 97%; 4-(Trifluoroacetyl)toluene; 4-(Trifluoroacetyl)toluene; 4-(三氟乙酰基)甲苯

Database IDs

• CAS Number: 394-59-2
• MDL Number: MFCD00052338
• Beilstein Number: 1870406
• PubChem SID: 160972332
• PubChem CID: 136237

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1766434
• LogD (pH = 7.4): 3.1766434
• Log P: 3.1766434
• Molar Refractivity: 42.5122 cm^3
• Polarizability: 15.187374 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-72°C/15mm; 70-72°C/15mm
• Refractive Index: 1.47; 1.4700

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%; 98%