4-chloro-N-(naphthalen-1-yl)butanamide

• ChemBase ID: 300305
• Molecular Formular: C14H14ClNO
• Molecular Mass: 247.72006
• Monoisotopic Mass: 247.07639175
• SMILES: c1ccc2c(c1)cccc2NC(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)Nc1cccc2c1cccc2
• InChI: InChI=1S/C14H14ClNO/c15-10-4-9-14(17)16-13-8-3-6-11-5-1-2-7-12(11)13/h1-3,5-8H,4,9-10H2,(H,16,17)
• InChIKey: QRTVKDRUSPRERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(naphthalen-1-yl)butanamide
• IUPAC Traditional name: 4-chloro-N-(naphthalen-1-yl)butanamide
• Synonyms: 4-Chloro-N-(1-naphthyl)butyramide

Database IDs

• MDL Number: MFCD01357245

CALCULATED PROPERTIES

• Acid pKa: 13.467101
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2634506
• LogD (pH = 7.4): 3.2634504
• Log P: 3.2634506
• Molar Refractivity: 71.5788 cm^3
• Polarizability: 28.221373 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• 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%