1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethan-1-one

• ChemBase ID: 296211
• Molecular Formular: C10H9F3O3
• Molecular Mass: 234.1718696
• Monoisotopic Mass: 234.05037881
• SMILES: CC(=O)c1ccc(cc1OC)OC(F)(F)F
• Canonical SMILES: COc1cc(ccc1C(=O)C)OC(F)(F)F
• InChI: InChI=1S/C10H9F3O3/c1-6(14)8-4-3-7(5-9(8)15-2)16-10(11,12)13/h3-5H,1-2H3
• InChIKey: YAMJXZPRMMJVTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanone
• Synonyms: 2'-Methoxy-4'-(trifluoromethoxy)acetophenone; 2'-甲氧基-4'-(三氟甲氧基)苯乙酮

Database IDs

• EC Number: None
• MDL Number: MFCD04115964
• PubChem SID: 180681742
• PubChem CID: 3593493

CALCULATED PROPERTIES

• Acid pKa: 15.70527
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8043337
• LogD (pH = 7.4): 2.8043337
• Log P: 2.8043337
• Molar Refractivity: 45.9943 cm^3
• Polarizability: 18.60154 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%