4-bromo-N-(3-methoxyphenyl)benzamide

• ChemBase ID: 299548
• Molecular Formular: C14H12BrNO2
• Molecular Mass: 306.15458
• Monoisotopic Mass: 305.00514063
• SMILES: COc1cccc(c1)NC(=O)c1ccc(cc1)Br
• Canonical SMILES: COc1cccc(c1)NC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C14H12BrNO2/c1-18-13-4-2-3-12(9-13)16-14(17)10-5-7-11(15)8-6-10/h2-9H,1H3,(H,16,17)
• InChIKey: GHJVCQAYICOIKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(3-methoxyphenyl)benzamide
• IUPAC Traditional name: 4-bromo-N-(3-methoxyphenyl)benzamide
• Synonyms: 4-Bromo-N-(3-methoxyphenyl)benzamide

Database IDs

• CAS Number: 313268-57-4
• PubChem SID: 180685079
• PubChem CID: 774373

CALCULATED PROPERTIES

• Acid pKa: 13.553616
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.676212
• LogD (pH = 7.4): 3.6762116
• Log P: 3.676212
• Molar Refractivity: 75.6775 cm^3
• Polarizability: 28.205368 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
• 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%