4-chloro-N-[4-(propan-2-yl)phenyl]butanamide

• ChemBase ID: 300890
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: CC(C)c1ccc(cc1)NC(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C13H18ClNO/c1-10(2)11-5-7-12(8-6-11)15-13(16)4-3-9-14/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)
• InChIKey: QZUGHZKCPSLWPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[4-(propan-2-yl)phenyl]butanamide
• IUPAC Traditional name: 4-chloro-N-(4-isopropylphenyl)butanamide
• Synonyms: 4-Chloro-N-(4-isopropylphenyl)butyramide

Database IDs

• MDL Number: MFCD03366251

CALCULATED PROPERTIES

• Acid pKa: 14.501749
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5189831
• LogD (pH = 7.4): 3.5189831
• Log P: 3.5189831
• Molar Refractivity: 69.3194 cm^3
• Polarizability: 26.149847 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-P501A

Product Information

• Purity: 97%