4-chloro-N-(2-ethylphenyl)butanamide

• ChemBase ID: 300942
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: CCc1ccccc1NC(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)Nc1ccccc1CC
• InChI: InChI=1S/C12H16ClNO/c1-2-10-6-3-4-7-11(10)14-12(15)8-5-9-13/h3-4,6-7H,2,5,8-9H2,1H3,(H,14,15)
• InChIKey: VAWRRNXJFXHSSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03362124

CALCULATED PROPERTIES

• Acid pKa: 14.289499
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2319639
• LogD (pH = 7.4): 3.2319639
• Log P: 3.2319639
• Molar Refractivity: 64.7708 cm^3
• Polarizability: 24.311518 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• 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%