2,2,2-trifluoro-1-(2,4,6-trimethoxyphenyl)ethan-1-one

• ChemBase ID: 95836
• Molecular Formular: C11H11F3O4
• Molecular Mass: 264.1978496
• Monoisotopic Mass: 264.06094349
• SMILES: O=C(c1c(cc(cc1OC)OC)OC)C(F)(F)F
• Canonical SMILES: COc1cc(OC)cc(c1C(=O)C(F)(F)F)OC
• InChI: InChI=1S/C11H11F3O4/c1-16-6-4-7(17-2)9(8(5-6)18-3)10(15)11(12,13)14/h4-5H,1-3H3
• InChIKey: XZJWOAIELBEOPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(2,4,6-trimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(2,4,6-trimethoxyphenyl)ethanone
• Synonyms: 2,2,2-trifluoro-1-(2,4,6-trimethoxyphenyl)ethan-1-one; 2,2,2-Trifluoro-2′,4′,6′-trimethoxyacetophenone; 2,2,2-三氟-2′,4′,6′-三甲氧基苯乙酮

Database IDs

• CAS Number: 314-98-7
• MDL Number: MFCD00192533
• PubChem SID: 162082485
• PubChem CID: 606881

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1902082
• LogD (pH = 7.4): 2.1902082
• Log P: 2.1902082
• Molar Refractivity: 56.8606 cm^3
• Polarizability: 21.16203 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-61 °C(lit.)
• Boiling Point: 100 °C/0.1 mmHg(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: (CH3O)3C6H2COCF3