1-(3-fluorophenyl)propan-2-one

• ChemBase ID: 8335
• Molecular Formular: C9H9FO
• Molecular Mass: 152.1655632
• Monoisotopic Mass: 152.06374313
• SMILES: C(c1cc(ccc1)F)C(=O)C
• Canonical SMILES: CC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C9H9FO/c1-7(11)5-8-3-2-4-9(10)6-8/h2-4,6H,5H2,1H3
• InChIKey: UWCPYXSRCQVABG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)propan-2-one
• IUPAC Traditional name: 1-(3-fluorophenyl)propan-2-one
• Synonyms: (m-Fluorophenyl)-2-propanone; 1-(m-Fluorophenyl)-2-propanone; 3-Fluorophenyl-2-propanone; 1-(3-fluorophenyl)propan-2-one; 3-Fluorophenylacetone; 3-Fluorophenylacetone; 3-Fluorophenylacetone 97%; 3-氟苯基丙酮

Database IDs

• CAS Number: 1737-19-5
• MDL Number: MFCD00061144
• PubChem SID: 160971642
• PubChem CID: 137185

CALCULATED PROPERTIES

• Acid pKa: 15.094255
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0833216
• LogD (pH = 7.4): 2.0833216
• Log P: 2.0833216
• Molar Refractivity: 41.1331 cm^3
• Polarizability: 15.583319 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale Yellow Oil
• Refractive Index: 1.4960; 1.497
• Hydrophobicity(logP): 1.573

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Flammable; IRRITANT, FLAMMABLE
• TSCA Listed: false; 否

Product Information

• Purity: 95%; 97%

DETAILS

Toronto Research Chemicals - F595195

3-Fluorophenylacetone is used in the preparation of of optically active cyanohydrins.

REFERENCES

• Roberge, C. et al.: Tetrahed. Asym., 18, 208 (2007)
• Roberge, C. et al.: Prac. Meth. Biocat. Biotrans., 259 (2007)