N-[(4-tert-butylphenyl)methyl]-3-chlorobenzamide

• ChemBase ID: 300008
• Molecular Formular: C18H20ClNO
• Molecular Mass: 301.8105
• Monoisotopic Mass: 301.12334195
• SMILES: CC(C)(C)c1ccc(cc1)CNC(=O)c1cccc(c1)Cl
• Canonical SMILES: Clc1cccc(c1)C(=O)NCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H20ClNO/c1-18(2,3)15-9-7-13(8-10-15)12-20-17(21)14-5-4-6-16(19)11-14/h4-11H,12H2,1-3H3,(H,20,21)
• InChIKey: QGQKBMGJRPPBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-tert-butylphenyl)methyl]-3-chlorobenzamide
• IUPAC Traditional name: N-[(4-tert-butylphenyl)methyl]-3-chlorobenzamide
• Synonyms: N-(4-tert-Butylbenzyl)-3-chlorobenzamide

Database IDs

• MDL Number: MFCD22682953

CALCULATED PROPERTIES

• Acid pKa: 14.402455
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.921136
• LogD (pH = 7.4): 4.9211364
• Log P: 4.9211364
• Molar Refractivity: 88.1164 cm^3
• Polarizability: 33.744522 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%