1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 260754
• Molecular Formular: C10H9F3O3
• Molecular Mass: 234.1718696
• Monoisotopic Mass: 234.05037881
• SMILES: C(C(=O)c1cc(c(cc1)OC)OC)(F)(F)F
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C(F)(F)F
• InChI: InChI=1S/C10H9F3O3/c1-15-7-4-3-6(5-8(7)16-2)9(14)10(11,12)13/h3-5H,1-2H3
• InChIKey: YFISYXOGMSGFRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
• Synonyms: 1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethan-1-one; 3',4'-DIMETHOXY-2,2,2-TRIFLUOROACETOPHENONE

Database IDs

• CAS Number: 300374-83-8
• MDL Number: MFCD01319991
• PubChem SID: 164316664
• PubChem CID: 2758493

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3478794
• LogD (pH = 7.4): 2.3478794
• Log P: 2.3478794
• Molar Refractivity: 50.3974 cm^3
• Polarizability: 18.594975 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 2.038

Product Information

• Purity: 95%; 98%