2,6-difluoro-N-[2-(hydroxymethyl)-5-methoxyphenyl]benzamide

• ChemBase ID: 300043
• Molecular Formular: C15H13F2NO3
• Molecular Mass: 293.2654264
• Monoisotopic Mass: 293.08634972
• SMILES: COc1ccc(c(c1)NC(=O)c1c(cccc1F)F)CO
• Canonical SMILES: OCc1ccc(cc1NC(=O)c1c(F)cccc1F)OC
• InChI: InChI=1S/C15H13F2NO3/c1-21-10-6-5-9(8-19)13(7-10)18-15(20)14-11(16)3-2-4-12(14)17/h2-7,19H,8H2,1H3,(H,18,20)
• InChIKey: IYIULXQGTSTTOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-N-[2-(hydroxymethyl)-5-methoxyphenyl]benzamide
• IUPAC Traditional name: 2,6-difluoro-N-[2-(hydroxymethyl)-5-methoxyphenyl]benzamide
• Synonyms: 2,6-Difluoro-N-(2,5-dimethoxyphenyl)benzamide

Database IDs

• MDL Number: MFCD03715042

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4255106
• LogD (pH = 7.4): 2.425291
• Log P: 2.4255135
• Molar Refractivity: 75.3034 cm^3
• Polarizability: 27.348148 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.668264

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%