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

• ChemBase ID: 97189
• Molecular Formular: C9H9FO
• Molecular Mass: 152.1655632
• Monoisotopic Mass: 152.06374313
• SMILES: Fc1ccccc1CC(=O)C
• Canonical SMILES: CC(=O)Cc1ccccc1F
• InChI: InChI=1S/C9H9FO/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3
• InChIKey: BANVZEUCJHUPOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)propan-2-one
• IUPAC Traditional name: 1-(2-fluorophenyl)propan-2-one
• Synonyms: 1-(2-Fluorophenyl)-2-propanone; (o-Fluorophenyl)-2-propanone; 1-(o-Fluorophenyl)-2-propanone; 3-(2-Fluorophenyl)-2-propanone; 2-Fluorophenylacetone; 1-(2-Fluorophenyl)propan-2-one; 1-(2-Fluorophenyl)-2-oxopropane; 2-Fluorophenylacetone 99%; (2-Fluorophenyl)acetone; 2-氟苯基丙酮

Database IDs

• CAS Number: 2836-82-0
• EC Number: 220-627-5
• MDL Number: MFCD00000325
• PubChem SID: 24852527; 162083801
• PubChem CID: 76086

CALCULATED PROPERTIES

• Acid pKa: 14.00753
• 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: 15.583215 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 47 °C/0.05 mmHg(lit.); 47°C/0.05mm
• Flash Point: 185 °F; 85 °C; 85°C
• Density: 1.077; 1.077 g/mL at 25 °C(lit.)
• Refractive Index: 1.499; n20/D 1.4989(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3

Product Information

• Purity: 99%
• Linear Formula: FC6H4CH2COCH3

DETAILS

Sigma Aldrich - 208744

Packaging
5 g in glass bottle

Toronto Research Chemicals - F595190

2-Fluorophenylacetone is used in the synthesis of antimalarial drugs.

REFERENCES

• Werbel, L.M., et al.: J. Med. Chem., 29, 924 (1986)