N-(3,4-dimethoxyphenyl)-2-fluorobenzamide

• ChemBase ID: 301130
• Molecular Formular: C15H14FNO3
• Molecular Mass: 275.2749632
• Monoisotopic Mass: 275.09577153
• SMILES: COc1ccc(cc1OC)NC(=O)c1ccccc1F
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)c1ccccc1F
• InChI: InChI=1S/C15H14FNO3/c1-19-13-8-7-10(9-14(13)20-2)17-15(18)11-5-3-4-6-12(11)16/h3-9H,1-2H3,(H,17,18)
• InChIKey: FDVHMQWUNRNMFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-2-fluorobenzamide
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-2-fluorobenzamide
• Synonyms: 2-Fluoro-N-(3,4-dimethoxyphenyl)benzamide

Database IDs

• CAS Number: 459130-61-1
• MDL Number: MFCD00751140

CALCULATED PROPERTIES

• Acid pKa: 12.398644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.89249
• LogD (pH = 7.4): 2.8924859
• Log P: 2.89249
• Molar Refractivity: 74.7343 cm^3
• Polarizability: 27.658855 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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: 97%