N-(4-bromo-2-methylphenyl)-2-methoxybenzamide

• ChemBase ID: 300813
• Molecular Formular: C15H14BrNO2
• Molecular Mass: 320.18116
• Monoisotopic Mass: 319.02079069
• SMILES: Cc1cc(ccc1NC(=O)c1ccccc1OC)Br
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccc(cc1C)Br
• InChI: InChI=1S/C15H14BrNO2/c1-10-9-11(16)7-8-13(10)17-15(18)12-5-3-4-6-14(12)19-2/h3-9H,1-2H3,(H,17,18)
• InChIKey: QXTBHPICDKYFON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-2-methylphenyl)-2-methoxybenzamide
• IUPAC Traditional name: N-(4-bromo-2-methylphenyl)-2-methoxybenzamide
• Synonyms: N-(4-Bromo-2-methylphenyl)-2-methoxybenzamide

Database IDs

• CAS Number: 409339-06-6
• MDL Number: MFCD02759339

CALCULATED PROPERTIES

• Acid pKa: 13.326285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1896334
• LogD (pH = 7.4): 4.189633
• Log P: 4.1896334
• Molar Refractivity: 80.7187 cm^3
• Polarizability: 29.961016 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• 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%