1-[4-methoxy-3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 94955
• Molecular Formular: C10H9F3O2
• Molecular Mass: 218.1724696
• Monoisotopic Mass: 218.05546419
• SMILES: O=C(c1cc(c(cc1)OC)C(F)(F)F)C
• Canonical SMILES: COc1ccc(cc1C(F)(F)F)C(=O)C
• InChI: InChI=1S/C10H9F3O2/c1-6(14)7-3-4-9(15-2)8(5-7)10(11,12)13/h3-5H,1-2H3
• InChIKey: ABUSWLOUSQWWLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methoxy-3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone
• Synonyms: 1-[4-Methoxy-3-(trifluoromethyl)phenyl]ethan-1-one; 5-Acetyl-2-methoxybenzotrifluoride; 4-Acetyl-2-(trifluoromethyl)anisole; 4'-Methoxy-3'-(trifluoromethyl)acetophenone

Database IDs

• CAS Number: 149105-10-2
• MDL Number: MFCD01091010
• PubChem SID: 162081607
• PubChem CID: 2775290

CALCULATED PROPERTIES

• Acid pKa: 16.152586
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2510705
• LogD (pH = 7.4): 2.2510705
• Log P: 2.2510705
• Molar Refractivity: 48.8977 cm^3
• Polarizability: 17.808764 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58°C

Safety Information

• Storage Warning: Irritant