4-(4-fluorophenyl)benzaldehyde

• ChemBase ID: 16738
• Molecular Formular: C13H9FO
• Molecular Mass: 200.2083632
• Monoisotopic Mass: 200.06374313
• SMILES: c1(c2ccc(cc2)F)ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)c1ccc(cc1)F
• InChI: InChI=1S/C13H9FO/c14-13-7-5-12(6-8-13)11-3-1-10(9-15)2-4-11/h1-9H
• InChIKey: ZVMXCNFUJPLQFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)benzaldehyde
• IUPAC Traditional name: 4-(4-fluorophenyl)benzaldehyde
• Synonyms: 4'-Fluoro-1,1'-biphenyl-4-carboxaldehyde; 4-(4-Fluorophenyl)benzaldehyde; 4'-Fluoro-4-biphenylylcarboxaldehyde; 4'-Fluorobiphenyl-4-aldehyde; 4-Fluoro-4'-formylbiphenyl; 4'-Fluoro-biphenyl-4-carbaldehyde; 4'-Fluoro-[1,1'-biphenyl]-4-carboxaldehyde

Database IDs

• CAS Number: 60992-98-5
• MDL Number: MFCD01631912
• PubChem SID: 160980045
• PubChem CID: 1392550

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4756753
• LogD (pH = 7.4): 3.4756753
• Log P: 3.4756753
• Molar Refractivity: 57.9946 cm^3
• Polarizability: 22.83047 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: N/A

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

DETAILS

Toronto Research Chemicals - F591600

Paroxetine intermediate. Paroxetine related compound G.

REFERENCES

• Dechant, K.L., et al.: Drugs, 41, 225 (1991)
• Sugi, K., et al.: Chem. Pharm. Bull., 48, 529 (1991)