1-(4-fluorophenyl)-3-oxo-1,3-dihydro-2-benzofuran-5-carbonitrile

• ChemBase ID: 169181
• Molecular Formular: C15H8FNO2
• Molecular Mass: 253.2279232
• Monoisotopic Mass: 253.05390672
• SMILES: c1c(ccc2c1C(=O)OC2c1ccc(cc1)F)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)C(=O)OC2c1ccc(cc1)F
• InChI: InChI=1S/C15H8FNO2/c16-11-4-2-10(3-5-11)14-12-6-1-9(8-17)7-13(12)15(18)19-14/h1-7,14H
• InChIKey: VVXGNGGTQDOLGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-oxo-1,3-dihydro-2-benzofuran-5-carbonitrile
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-oxo-1H-2-benzofuran-5-carbonitrile
• Synonyms: Des[3-(Dimethylamino)propyl] 3-Oxocitalopram; 1-(4-Fluorophenyl)-1,3-dihydro-3-oxo-5-isobenzofurancarbonitrile

Database IDs

• CAS Number: 372941-48-5
• PubChem SID: 162263313
• PubChem CID: 18761817

CALCULATED PROPERTIES

• Acid pKa: 15.397683
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3109884
• LogD (pH = 7.4): 3.3109884
• Log P: 3.3109884
• Molar Refractivity: 66.8587 cm^3
• Polarizability: 25.106462 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 173-175°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - F595280

An intermediate for the preparation of Citalopram.