N-benzyl-2-chloro-N-(propan-2-yl)benzamide

• ChemBase ID: 300830
• Molecular Formular: C17H18ClNO
• Molecular Mass: 287.78392
• Monoisotopic Mass: 287.10769188
• SMILES: CC(C)N(Cc1ccccc1)C(=O)c1ccccc1Cl
• Canonical SMILES: CC(N(C(=O)c1ccccc1Cl)Cc1ccccc1)C
• InChI: InChI=1S/C17H18ClNO/c1-13(2)19(12-14-8-4-3-5-9-14)17(20)15-10-6-7-11-16(15)18/h3-11,13H,12H2,1-2H3
• InChIKey: ZNMYNGJECVXOIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-chloro-N-(propan-2-yl)benzamide
• IUPAC Traditional name: N-benzyl-2-chloro-N-isopropylbenzamide
• Synonyms: N-Benzyl-2-chloro-N-isopropylbenzamide

Database IDs

• CAS Number: 55578-23-9
• MDL Number: MFCD00783909

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.373139
• LogD (pH = 7.4): 4.373139
• Log P: 4.373139
• Molar Refractivity: 83.5146 cm^3
• Polarizability: 31.998398 Å^3
• Polar Surface Area: 20.31 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%