4-chloro-N-(4-methoxyphenyl)butanamide

• ChemBase ID: 300234
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: COc1ccc(cc1)NC(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)Nc1ccc(cc1)OC
• InChI: InChI=1S/C11H14ClNO2/c1-15-10-6-4-9(5-7-10)13-11(14)3-2-8-12/h4-7H,2-3,8H2,1H3,(H,13,14)
• InChIKey: GIEKMEFFAQGCGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03367954

CALCULATED PROPERTIES

• Acid pKa: 14.788049
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1163027
• LogD (pH = 7.4): 2.1163027
• Log P: 2.1163027
• Molar Refractivity: 61.5918 cm^3
• Polarizability: 23.24514 Å^3
• Polar Surface Area: 38.33 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%