4-chloro-N-ethyl-N-phenylbutanamide

• ChemBase ID: 300259
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: ClCCCC(=O)N(c1ccccc1)CC
• Canonical SMILES: ClCCCC(=O)N(c1ccccc1)CC
• InChI: InChI=1S/C12H16ClNO/c1-2-14(12(15)9-6-10-13)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
• InChIKey: STVAINQSYAFWND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-ethyl-N-phenylbutanamide
• IUPAC Traditional name: 4-chloro-N-ethyl-N-phenylbutanamide
• Synonyms: 4-Chloro-N-ethyl-N-phenylbutyramide

Database IDs

• MDL Number: MFCD09733491

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.494848
• LogD (pH = 7.4): 2.494848
• Log P: 2.494848
• Molar Refractivity: 62.9931 cm^3
• Polarizability: 24.38746 Å^3
• Polar Surface Area: 20.31 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%