N-(4-bromo-3-methylphenyl)-3-methylbenzamide

• ChemBase ID: 300535
• Molecular Formular: C15H14BrNO
• Molecular Mass: 304.18176
• Monoisotopic Mass: 303.02587607
• SMILES: Cc1cccc(c1)C(=O)Nc1ccc(c(c1)C)Br
• Canonical SMILES: Cc1cccc(c1)C(=O)Nc1ccc(c(c1)C)Br
• InChI: InChI=1S/C15H14BrNO/c1-10-4-3-5-12(8-10)15(18)17-13-6-7-14(16)11(2)9-13/h3-9H,1-2H3,(H,17,18)
• InChIKey: KHFIXHHKEXWCOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-3-methylphenyl)-3-methylbenzamide
• IUPAC Traditional name: N-(4-bromo-3-methylphenyl)-3-methylbenzamide
• Synonyms: N-(4-Bromo-3-methylphenyl)-3-methylbenzamide

Database IDs

• CAS Number: 330468-23-0
• MDL Number: MFCD01213549

CALCULATED PROPERTIES

• Acid pKa: 14.363908
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.860726
• LogD (pH = 7.4): 4.860726
• Log P: 4.860726
• Molar Refractivity: 79.2967 cm^3
• Polarizability: 29.166948 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• 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%