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

• ChemBase ID: 169218
• Molecular Formular: C15H10FNO
• Molecular Mass: 239.2444032
• Monoisotopic Mass: 239.07464217
• SMILES: c1(ccc2c(c1)COC2c1ccc(cc1)F)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)COC2c1ccc(cc1)F
• InChI: InChI=1S/C15H10FNO/c16-13-4-2-11(3-5-13)15-14-6-1-10(8-17)7-12(14)9-18-15/h1-7,15H,9H2
• InChIKey: YXCRMKYHFFMNPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
• IUPAC Traditional name: 1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
• Synonyms: rac-1-(4-Fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile; 1-(4-Fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile; 1-(4-Fluorophenyl)-5-cyanophthalan; 5-Cyano-1-(4-Fluorophenyl)-1,3-dihydroisobenzofuran; LU 17-046

Database IDs

• CAS Number: 64169-67-1
• PubChem SID: 162263350
• PubChem CID: 9856159

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3832881
• LogD (pH = 7.4): 3.3832881
• Log P: 3.3832881
• Molar Refractivity: 66.4005 cm^3
• Polarizability: 25.030453 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Off-White Crystalline Solid
• Melting Point: 96-98°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - F595710

An intermediate in the synthesis of Citalopram.

REFERENCES

• Bigler, A., et al.: Eur. J. Med. Chem., 12, 289 (1977)