4-chloro-N-(3-chloro-4-fluorophenyl)butanamide

• ChemBase ID: 300863
• Molecular Formular: C10H10Cl2FNO
• Molecular Mass: 250.0969032
• Monoisotopic Mass: 249.01234753
• SMILES: c1cc(c(cc1NC(=O)CCCCl)Cl)F
• Canonical SMILES: ClCCCC(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C10H10Cl2FNO/c11-5-1-2-10(15)14-7-3-4-9(13)8(12)6-7/h3-4,6H,1-2,5H2,(H,14,15)
• InChIKey: QEWIOGZWDJWZDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(3-chloro-4-fluorophenyl)butanamide
• IUPAC Traditional name: 4-chloro-N-(3-chloro-4-fluorophenyl)butanamide
• Synonyms: 4-Chloro-N-(3-chloro-4-fluorophenyl)butyramide

Database IDs

• MDL Number: MFCD03381112

CALCULATED PROPERTIES

• Acid pKa: 14.133005
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0207205
• LogD (pH = 7.4): 3.0207205
• Log P: 3.0207205
• Molar Refractivity: 60.1498 cm^3
• Polarizability: 22.411709 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%