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

• ChemBase ID: 9460
• Molecular Formular: C9H9FO
• Molecular Mass: 152.1655632
• Monoisotopic Mass: 152.06374313
• SMILES: c1cc(cc(c1)C(=O)CC)F
• Canonical SMILES: CCC(=O)c1cccc(c1)F
• InChI: InChI=1S/C9H9FO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
• InChIKey: RPMOHVRRKYJFSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)propan-1-one
• IUPAC Traditional name: 1-(3-fluorophenyl)propan-1-one
• Synonyms: 3'-Fluoropropiophenone; 3'-Fluoropropiophenone; 1-(3-Fluorophenyl)-1-propanone; 3'-Fluoropropiophenone; 1-(3-Fluorophenyl)propan-1-one; Ethyl m-Fluorophenyl Ketone; m-Fluoropropiophenone; 3-Fluoropropiophenone; 3'-Fluoropropiophenone 97%; 3'-氟苯丙酮

Database IDs

• CAS Number: 455-67-4
• MDL Number: MFCD00061245
• Beilstein Number: 1936731
• PubChem SID: 160972767
• PubChem CID: 521183

CALCULATED PROPERTIES

• Acid pKa: 16.446949
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3741312
• LogD (pH = 7.4): 2.3741312
• Log P: 2.3741312
• Molar Refractivity: 41.3041 cm^3
• Polarizability: 15.565326 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: Clear Colourless Oil
• Boiling Point: 94-96°C/5mm; 94-96°C/5mm
• Refractive Index: 1.505; 1.5050

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - F595600

Bupropion (B689625) intermediate.

REFERENCES

• Carroll, F., et al.: J. Med. Chem., 52, 6768 (2009)