2-fluoro-6-methoxybenzamide

• ChemBase ID: 99579
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: NC(=O)c1c(cccc1OC)F
• Canonical SMILES: COc1cccc(c1C(=O)N)F
• InChI: InChI=1S/C8H8FNO2/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4H,1H3,(H2,10,11)
• InChIKey: BDJNFURQDZEPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-methoxybenzamide
• IUPAC Traditional name: 2-fluoro-6-methoxybenzamide
• Synonyms: 2-Fluoro-6-methoxybenzamide; 2-Fluoro-6-methoxybenzamide; 2-氟-6-甲氧基苯甲酰胺

Database IDs

• CAS Number: 529512-81-0
• MDL Number: MFCD00277474
• PubChem SID: 162085842
• PubChem CID: 579738

CALCULATED PROPERTIES

• Acid pKa: 12.079083
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.80891687
• LogD (pH = 7.4): 0.8089249
• Log P: 0.8089168
• Molar Refractivity: 41.816 cm^3
• Polarizability: 15.4396305 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-194°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%