1-(2,3,4-trifluorophenyl)propan-1-one

• ChemBase ID: 99793
• Molecular Formular: C9H7F3O
• Molecular Mass: 188.1464896
• Monoisotopic Mass: 188.0448995
• SMILES: Fc1c(ccc(c1F)F)C(=O)CC
• Canonical SMILES: CCC(=O)c1ccc(c(c1F)F)F
• InChI: InChI=1S/C9H7F3O/c1-2-7(13)5-3-4-6(10)9(12)8(5)11/h3-4H,2H2,1H3
• InChIKey: GLBLUARYAWYFHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,4-trifluorophenyl)propan-1-one
• IUPAC Traditional name: 1-(2,3,4-trifluorophenyl)propan-1-one
• Synonyms: 2',3',4'-Trifluoropropiophenone 97%

Database IDs

• MDL Number: MFCD00061236
• PubChem SID: 162086041
• PubChem CID: 2777973

CALCULATED PROPERTIES

• Acid pKa: 15.745799
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.659535
• LogD (pH = 7.4): 2.659535
• Log P: 2.659535
• Molar Refractivity: 41.7369 cm^3
• Polarizability: 15.15937 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant