4-fluoro-N-[(4-methoxyphenyl)methyl]benzamide

• ChemBase ID: 96969
• Molecular Formular: C15H14FNO2
• Molecular Mass: 259.2755632
• Monoisotopic Mass: 259.10085691
• SMILES: O=C(c1ccc(cc1)F)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H14FNO2/c1-19-14-8-2-11(3-9-14)10-17-15(18)12-4-6-13(16)7-5-12/h2-9H,10H2,1H3,(H,17,18)
• InChIKey: HIIZJDJIMFHGGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-[(4-methoxyphenyl)methyl]benzamide
• IUPAC Traditional name: 4-fluoro-N-[(4-methoxyphenyl)methyl]benzamide
• Synonyms: 4-Fluoro-N-(4-methoxybenzyl)benzamide; 4-Fluoro-N-(4-methoxybenzyl)benzamide

Database IDs

• CAS Number: 346725-04-0
• MDL Number: MFCD01359589
• PubChem SID: 162104944
• PubChem CID: 876698

CALCULATED PROPERTIES

• Acid pKa: 14.280181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7570658
• LogD (pH = 7.4): 2.757066
• Log P: 2.757066
• Molar Refractivity: 71.3253 cm^3
• Polarizability: 26.772484 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95+%; 97%