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

• ChemBase ID: 301075
• Molecular Formular: C14H11BrFNO2
• Molecular Mass: 324.1450432
• Monoisotopic Mass: 322.99571882
• SMILES: COc1ccccc1C(=O)Nc1ccc(cc1F)Br
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccc(cc1F)Br
• InChI: InChI=1S/C14H11BrFNO2/c1-19-13-5-3-2-4-10(13)14(18)17-12-7-6-9(15)8-11(12)16/h2-8H,1H3,(H,17,18)
• InChIKey: YSGDYHBVXLMUHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 420092-67-7
• MDL Number: MFCD01343370

CALCULATED PROPERTIES

• Acid pKa: 11.624292
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8189137
• LogD (pH = 7.4): 3.8188894
• Log P: 3.818914
• Molar Refractivity: 75.8939 cm^3
• Polarizability: 27.993607 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%