4-chloro-N-(2-phenylethyl)butanamide

• ChemBase ID: 300562
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: c1ccc(cc1)CCNC(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)NCCc1ccccc1
• InChI: InChI=1S/C12H16ClNO/c13-9-4-7-12(15)14-10-8-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,14,15)
• InChIKey: SQPOBCKXGMGMDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(2-phenylethyl)butanamide
• IUPAC Traditional name: 4-chloro-N-(2-phenylethyl)butanamide
• Synonyms: 4-Chloro-N-phenethylbutyramide; 4-Chloro-N-(2-phenylethyl)butyramide

Database IDs

• MDL Number: MFCD01921085

CALCULATED PROPERTIES

• Acid pKa: 15.018043
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2695398
• LogD (pH = 7.4): 2.2695398
• Log P: 2.2695398
• Molar Refractivity: 62.9378 cm^3
• Polarizability: 24.399055 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%