4-chloro-N-(4-ethoxyphenyl)butanamide

• ChemBase ID: 300477
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: CCOc1ccc(cc1)NC(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)Nc1ccc(cc1)OCC
• InChI: InChI=1S/C12H16ClNO2/c1-2-16-11-7-5-10(6-8-11)14-12(15)4-3-9-13/h5-8H,2-4,9H2,1H3,(H,14,15)
• InChIKey: KSQUOJUACOQXFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00157395

CALCULATED PROPERTIES

• Acid pKa: 14.779283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4731107
• LogD (pH = 7.4): 2.4731107
• Log P: 2.4731107
• Molar Refractivity: 66.3404 cm^3
• Polarizability: 25.079803 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• 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%