3-fluoro-4-methoxybenzamide

• ChemBase ID: 265228
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: C(=O)(c1cc(c(cc1)OC)F)N
• Canonical SMILES: COc1ccc(cc1F)C(=O)N
• InChI: InChI=1S/C8H8FNO2/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H2,10,11)
• InChIKey: XPCORVLHOWHHBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methoxybenzamide
• IUPAC Traditional name: 3-fluoro-4-methoxybenzamide
• Synonyms: 3-fluoro-4-methoxybenzamide

Database IDs

• MDL Number: MFCD06660163
• PubChem SID: 164321138
• PubChem CID: 17750769

CALCULATED PROPERTIES

• Acid pKa: 14.002909
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8089167
• LogD (pH = 7.4): 0.80891687
• Log P: 0.8089168
• Molar Refractivity: 41.816 cm^3
• Polarizability: 15.436071 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.895

Product Information

• Purity: 95%