4-chloro-N-propylbutanamide

• ChemBase ID: 300591
• Molecular Formular: C7H14ClNO
• Molecular Mass: 163.64516
• Monoisotopic Mass: 163.07639175
• SMILES: CCCNC(=O)CCCCl
• Canonical SMILES: CCCNC(=O)CCCCl
• InChI: InChI=1S/C7H14ClNO/c1-2-6-9-7(10)4-3-5-8/h2-6H2,1H3,(H,9,10)
• InChIKey: JWDRIUIZEWDSCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-propylbutanamide
• IUPAC Traditional name: 4-chloro-N-propylbutanamide
• Synonyms: 4-Chloro-N-n-propylbutyramide

Database IDs

• MDL Number: MFCD03375644

CALCULATED PROPERTIES

• Acid pKa: 14.980463
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1357358
• LogD (pH = 7.4): 1.1357359
• Log P: 1.1357359
• Molar Refractivity: 42.8428 cm^3
• Polarizability: 16.677189 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%