4-(chloromethyl)-N-(2-phenylethyl)benzamide

• ChemBase ID: 301682
• Molecular Formular: C16H16ClNO
• Molecular Mass: 273.75734
• Monoisotopic Mass: 273.09204182
• SMILES: ClCc1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: ClCc1ccc(cc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C16H16ClNO/c17-12-14-6-8-15(9-7-14)16(19)18-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,18,19)
• InChIKey: SFXPAQKYNRZRTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-N-(2-phenylethyl)benzamide
• IUPAC Traditional name: 4-(chloromethyl)-N-(2-phenylethyl)benzamide
• Synonyms: 4-(Chloromethyl)-N-phenethylbenzamide; 4-(Chloromethyl)-N-(2-phenylethyl)benzamide

Database IDs

• MDL Number: MFCD02826880

CALCULATED PROPERTIES

• Acid pKa: 14.931367
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6479385
• LogD (pH = 7.4): 3.6479385
• Log P: 3.6479385
• Molar Refractivity: 79.2676 cm^3
• Polarizability: 30.08841 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-P501

Product Information

• Purity: 97%