4-bromo-N-(2-methylpropyl)benzamide

• ChemBase ID: 75638
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: N(CC(C)C)C(=O)c1ccc(cc1)Br
• Canonical SMILES: CC(CNC(=O)c1ccc(cc1)Br)C
• InChI: InChI=1S/C11H14BrNO/c1-8(2)7-13-11(14)9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3,(H,13,14)
• InChIKey: JAHXIBMUKXWKFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(2-methylpropyl)benzamide
• IUPAC Traditional name: 4-bromo-N-(2-methylpropyl)benzamide
• Synonyms: 4-Bromo-N-isobutylbenzamide; 4-Bromo-N-isobutylbenzamide

Database IDs

• CAS Number: 161768-66-7
• MDL Number: MFCD01212030
• PubChem SID: 162040556
• PubChem CID: 698466

CALCULATED PROPERTIES

• Acid pKa: 14.790332
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0606177
• LogD (pH = 7.4): 3.060618
• Log P: 3.060618
• Molar Refractivity: 61.4001 cm^3
• Polarizability: 23.295383 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• 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%