1-(2,3,5-trifluorophenyl)propan-1-one

• ChemBase ID: 7736
• Molecular Formular: C9H7F3O
• Molecular Mass: 188.1464896
• Monoisotopic Mass: 188.0448995
• SMILES: c1(cc(c(c(c1)C(=O)CC)F)F)F
• Canonical SMILES: CCC(=O)c1cc(F)cc(c1F)F
• InChI: InChI=1S/C9H7F3O/c1-2-8(13)6-3-5(10)4-7(11)9(6)12/h3-4H,2H2,1H3
• InChIKey: YRTVRWLNVWBVEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,5-trifluorophenyl)propan-1-one
• IUPAC Traditional name: 1-(2,3,5-trifluorophenyl)propan-1-one
• Synonyms: 2',3',5'-Trifluoropropiophenone 97%; 2',3',5'-Trifluoropropiophenone

Database IDs

• MDL Number: MFCD00083545
• PubChem SID: 160971043
• PubChem CID: 2777974

CALCULATED PROPERTIES

• Acid pKa: 15.412052
• 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: 15.162353 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%