N-butyl-4-chlorobutanamide

• ChemBase ID: 300391
• Molecular Formular: C8H16ClNO
• Molecular Mass: 177.67174
• Monoisotopic Mass: 177.09204182
• SMILES: CCCCNC(=O)CCCCl
• Canonical SMILES: CCCCNC(=O)CCCCl
• InChI: InChI=1S/C8H16ClNO/c1-2-3-7-10-8(11)5-4-6-9/h2-7H2,1H3,(H,10,11)
• InChIKey: MATMHSSBGIRYDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-4-chlorobutanamide
• IUPAC Traditional name: N-butyl-4-chlorobutanamide
• Synonyms: N-n-Butyl-4-chlorobutyramide

Database IDs

• MDL Number: MFCD03367046

CALCULATED PROPERTIES

• Acid pKa: 15.089826
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5803044
• LogD (pH = 7.4): 1.5803045
• Log P: 1.5803045
• Molar Refractivity: 47.4438 cm^3
• Polarizability: 18.50927 Å^3
• Polar Surface Area: 29.1 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%