4-bromo-N-(3,5-dimethoxyphenyl)benzamide

• ChemBase ID: 300307
• Molecular Formular: C15H14BrNO3
• Molecular Mass: 336.18056
• Monoisotopic Mass: 335.01570531
• SMILES: COc1cc(cc(c1)OC)NC(=O)c1ccc(cc1)Br
• Canonical SMILES: COc1cc(cc(c1)OC)NC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C15H14BrNO3/c1-19-13-7-12(8-14(9-13)20-2)17-15(18)10-3-5-11(16)6-4-10/h3-9H,1-2H3,(H,17,18)
• InChIKey: PMOWYLJCSTXHEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(3,5-dimethoxyphenyl)benzamide
• IUPAC Traditional name: 4-bromo-N-(3,5-dimethoxyphenyl)benzamide
• Synonyms: 4-Bromo-N-(3,5-dimethoxyphenyl)benzamide

Database IDs

• CAS Number: 425611-20-7
• MDL Number: MFCD00751204

CALCULATED PROPERTIES

• Acid pKa: 13.246464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5185406
• LogD (pH = 7.4): 3.5185401
• Log P: 3.5185406
• Molar Refractivity: 82.1407 cm^3
• Polarizability: 30.759249 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%