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

• ChemBase ID: 300475
• Molecular Formular: C10H10BrClFNO
• Molecular Mass: 294.5479032
• Monoisotopic Mass: 292.96183185
• SMILES: c1cc(c(cc1Br)F)NC(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)Nc1ccc(cc1F)Br
• InChI: InChI=1S/C10H10BrClFNO/c11-7-3-4-9(8(13)6-7)14-10(15)2-1-5-12/h3-4,6H,1-2,5H2,(H,14,15)
• InChIKey: OOKRSQPFEZEOLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03374740

CALCULATED PROPERTIES

• Acid pKa: 11.947039
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1854284
• LogD (pH = 7.4): 3.1854167
• Log P: 3.1854284
• Molar Refractivity: 62.9678 cm^3
• Polarizability: 23.42493 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• 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%