4-chloro-N-hexylbutanamide

• ChemBase ID: 300677
• Molecular Formular: C10H20ClNO
• Molecular Mass: 205.7249
• Monoisotopic Mass: 205.12334195
• SMILES: CCCCCCNC(=O)CCCCl
• Canonical SMILES: CCCCCCNC(=O)CCCCl
• InChI: InChI=1S/C10H20ClNO/c1-2-3-4-5-9-12-10(13)7-6-8-11/h2-9H2,1H3,(H,12,13)
• InChIKey: RAEKTBRIUBNXFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-hexylbutanamide
• IUPAC Traditional name: 4-chloro-N-hexylbutanamide
• Synonyms: 4-Chloro-N-n-hexylbutyramide

Database IDs

• MDL Number: MFCD03375372

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.259916
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4694417
• LogD (pH = 7.4): 2.469442
• Log P: 2.469442
• Molar Refractivity: 56.6458 cm^3
• Polarizability: 22.179842 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 8

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%