4-chloro-N-(2-fluoro-5-methylphenyl)butanamide

• ChemBase ID: 300924
• Molecular Formular: C11H13ClFNO
• Molecular Mass: 229.6784232
• Monoisotopic Mass: 229.06696994
• SMILES: Cc1ccc(c(c1)NC(=O)CCCCl)F
• Canonical SMILES: Cc1cc(NC(=O)CCCCl)c(cc1)F
• InChI: InChI=1S/C11H13ClFNO/c1-8-4-5-9(13)10(7-8)14-11(15)3-2-6-12/h4-5,7H,2-3,6H2,1H3,(H,14,15)
• InChIKey: RZAHEMYQEUXXLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(2-fluoro-5-methylphenyl)butanamide
• IUPAC Traditional name: 4-chloro-N-(2-fluoro-5-methylphenyl)butanamide
• Synonyms: 4-Chloro-N-(2-fluoro-5-methylphenyl)butyramide

Database IDs

• MDL Number: MFCD18262635

CALCULATED PROPERTIES

• Acid pKa: 11.971152
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.930097
• LogD (pH = 7.4): 2.9300861
• Log P: 2.9300973
• Molar Refractivity: 60.3862 cm^3
• Polarizability: 22.190022 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%